NPASS drugs

Drug Information

Drug ID:	NPD2185
Drug Name:
Molecular Formula:	C16H23N3O2S
Canonical SMILES:	CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)C[C@H]1CCCN1C
Standard InCHI:	InChI=1S/C16H23N3O2S/c1-17-22(20,21)11-12-5-6-16-15(8-12)13(10-18-16)9-14-4-3-7-19(14)2/h5-6,8,10,14,17-18H,3-4,7,9,11H2,1-2H3/t14-/m1/s1
Standard InCHIKey:	BWQZTHPHLITOOZ-CQSZACIVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2185

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	652
0.1-0.2	8831
0.2-0.3	14338
0.3-0.4	3487
0.4-0.5	1442
0.5-0.6	1138
0.6-0.7	686
0.7-0.8	262
0.8-0.85	45
0.85-0.9	9
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8618	NPC73767
High Similarity	0.8562	NPC469767
High Similarity	0.8562	NPC469783
High Similarity	0.8562	NPC469761
High Similarity	0.8562	NPC469784
High Similarity	0.8562	NPC469779
High Similarity	0.8562	NPC469780
High Similarity	0.8562	NPC469768
High Similarity	0.8506	NPC469766
Intermediate Similarity	0.8497	NPC110126
Intermediate Similarity	0.8491	NPC200214
Intermediate Similarity	0.8487	NPC84911
Intermediate Similarity	0.8481	NPC53947
Intermediate Similarity	0.8471	NPC471957
Intermediate Similarity	0.8428	NPC216713
Intermediate Similarity	0.8428	NPC470823
Intermediate Similarity	0.8421	NPC261195
Intermediate Similarity	0.8421	NPC96102
Intermediate Similarity	0.8421	NPC29886
Intermediate Similarity	0.8408	NPC288838
Intermediate Similarity	0.8366	NPC105127
Intermediate Similarity	0.8344	NPC314372
Intermediate Similarity	0.8333	NPC190296
Intermediate Similarity	0.8282	NPC318065
Intermediate Similarity	0.8282	NPC56765
Intermediate Similarity	0.8282	NPC206819
Intermediate Similarity	0.825	NPC105818
Intermediate Similarity	0.825	NPC24678
Intermediate Similarity	0.8242	NPC90723
Intermediate Similarity	0.8205	NPC279081
Intermediate Similarity	0.8171	NPC92796
Intermediate Similarity	0.8171	NPC135141
Intermediate Similarity	0.8158	NPC82295
Intermediate Similarity	0.8148	NPC25008
Intermediate Similarity	0.8148	NPC469760
Intermediate Similarity	0.8148	NPC469765
Intermediate Similarity	0.8148	NPC469786
Intermediate Similarity	0.8148	NPC469763
Intermediate Similarity	0.8148	NPC259644
Intermediate Similarity	0.8148	NPC73952
Intermediate Similarity	0.8113	NPC159856
Intermediate Similarity	0.811	NPC216643
Intermediate Similarity	0.8098	NPC75540
Intermediate Similarity	0.8098	NPC211572
Intermediate Similarity	0.8098	NPC70922
Intermediate Similarity	0.8098	NPC80597
Intermediate Similarity	0.8098	NPC212376
Intermediate Similarity	0.8089	NPC230002
Intermediate Similarity	0.8061	NPC41257
Intermediate Similarity	0.8047	NPC194411
Intermediate Similarity	0.8012	NPC44773
Intermediate Similarity	0.8012	NPC215584
Intermediate Similarity	0.8	NPC286427
Intermediate Similarity	0.8	NPC469762
Intermediate Similarity	0.7963	NPC321911
Intermediate Similarity	0.795	NPC143872
Intermediate Similarity	0.7939	NPC469785
Intermediate Similarity	0.7929	NPC160105
Intermediate Similarity	0.7929	NPC474561
Intermediate Similarity	0.7929	NPC49954
Intermediate Similarity	0.7919	NPC248454
Intermediate Similarity	0.7919	NPC68354
Intermediate Similarity	0.7917	NPC311276
Intermediate Similarity	0.7917	NPC194640
Intermediate Similarity	0.7907	NPC37423
Intermediate Similarity	0.7907	NPC275305
Intermediate Similarity	0.7901	NPC179787
Intermediate Similarity	0.7901	NPC469811
Intermediate Similarity	0.7901	NPC201380
Intermediate Similarity	0.7898	NPC150259
Intermediate Similarity	0.7879	NPC34844
Intermediate Similarity	0.7866	NPC470233
Intermediate Similarity	0.7857	NPC282231
Intermediate Similarity	0.784	NPC63545
Intermediate Similarity	0.7834	NPC218268
Intermediate Similarity	0.7834	NPC325252
Intermediate Similarity	0.7818	NPC141926
Intermediate Similarity	0.7818	NPC325903
Intermediate Similarity	0.7816	NPC59269
Intermediate Similarity	0.7812	NPC473868
Intermediate Similarity	0.7812	NPC63157
Intermediate Similarity	0.7811	NPC40779
Intermediate Similarity	0.7811	NPC317105
Intermediate Similarity	0.7806	NPC475450
Intermediate Similarity	0.7806	NPC179365
Intermediate Similarity	0.7798	NPC279918
Intermediate Similarity	0.7791	NPC21605
Intermediate Similarity	0.7785	NPC314102
Intermediate Similarity	0.7785	NPC251722
Intermediate Similarity	0.7778	NPC63751
Intermediate Similarity	0.7771	NPC176199
Intermediate Similarity	0.7771	NPC198988
Intermediate Similarity	0.7771	NPC215795
Intermediate Similarity	0.7771	NPC38736
Intermediate Similarity	0.7759	NPC280852
Intermediate Similarity	0.775	NPC59084
Intermediate Similarity	0.775	NPC2949
Intermediate Similarity	0.7746	NPC314603
Intermediate Similarity	0.7742	NPC22079
Intermediate Similarity	0.774	NPC163055
Intermediate Similarity	0.7727	NPC16659
Intermediate Similarity	0.7727	NPC164228
Intermediate Similarity	0.7719	NPC49217
Intermediate Similarity	0.7709	NPC474707
Intermediate Similarity	0.7697	NPC33421
Intermediate Similarity	0.7688	NPC88097
Intermediate Similarity	0.7679	NPC236711
Intermediate Similarity	0.7677	NPC473587
Intermediate Similarity	0.7674	NPC201700
Intermediate Similarity	0.767	NPC265710
Intermediate Similarity	0.7669	NPC285731
Intermediate Similarity	0.7667	NPC317030
Intermediate Similarity	0.7667	NPC204565
Intermediate Similarity	0.7647	NPC470203
Intermediate Similarity	0.7644	NPC477611
Intermediate Similarity	0.7636	NPC124005
Intermediate Similarity	0.7633	NPC475990
Intermediate Similarity	0.7633	NPC474791
Intermediate Similarity	0.7633	NPC474880
Intermediate Similarity	0.7633	NPC221786
Intermediate Similarity	0.7628	NPC475428
Intermediate Similarity	0.7627	NPC314919
Intermediate Similarity	0.7624	NPC213629
Intermediate Similarity	0.7624	NPC65215
Intermediate Similarity	0.7624	NPC173028
Intermediate Similarity	0.7619	NPC51054
Intermediate Similarity	0.7616	NPC54988
Intermediate Similarity	0.7614	NPC473380
Intermediate Similarity	0.7614	NPC240088
Intermediate Similarity	0.7614	NPC145885
Intermediate Similarity	0.7614	NPC84827
Intermediate Similarity	0.7614	NPC14113
Intermediate Similarity	0.7613	NPC473762
Intermediate Similarity	0.7588	NPC131718
Intermediate Similarity	0.7588	NPC470204
Intermediate Similarity	0.7584	NPC233936
Intermediate Similarity	0.7571	NPC11126
Intermediate Similarity	0.7569	NPC17059
Intermediate Similarity	0.7566	NPC41174
Intermediate Similarity	0.7544	NPC16667
Intermediate Similarity	0.7532	NPC473930
Intermediate Similarity	0.753	NPC37548
Intermediate Similarity	0.753	NPC187951
Intermediate Similarity	0.7529	NPC230869
Intermediate Similarity	0.7526	NPC31385
Intermediate Similarity	0.7526	NPC110602
Intermediate Similarity	0.7526	NPC75726
Intermediate Similarity	0.7515	NPC316069
Intermediate Similarity	0.7514	NPC284775
Intermediate Similarity	0.75	NPC315617
Intermediate Similarity	0.75	NPC228835
Intermediate Similarity	0.75	NPC149265
Intermediate Similarity	0.75	NPC316359
Intermediate Similarity	0.7486	NPC470498
Intermediate Similarity	0.7485	NPC229173
Intermediate Similarity	0.7485	NPC122141
Intermediate Similarity	0.7485	NPC40070
Intermediate Similarity	0.7484	NPC250361
Intermediate Similarity	0.7472	NPC213468
Intermediate Similarity	0.7471	NPC469897
Intermediate Similarity	0.7459	NPC15102
Intermediate Similarity	0.7459	NPC99939
Intermediate Similarity	0.7459	NPC308931
Intermediate Similarity	0.7459	NPC474177
Intermediate Similarity	0.7458	NPC267885
Intermediate Similarity	0.7458	NPC474958
Intermediate Similarity	0.7456	NPC477815
Intermediate Similarity	0.7455	NPC204141
Intermediate Similarity	0.7455	NPC470440
Intermediate Similarity	0.7453	NPC125746
Intermediate Similarity	0.7432	NPC321708
Intermediate Similarity	0.7425	NPC2272
Intermediate Similarity	0.7423	NPC115611
Intermediate Similarity	0.7419	NPC133366
Intermediate Similarity	0.7419	NPC294693
Intermediate Similarity	0.7418	NPC94752
Intermediate Similarity	0.7416	NPC151939
Intermediate Similarity	0.7412	NPC184476
Intermediate Similarity	0.741	NPC129042
Intermediate Similarity	0.7407	NPC169433
Intermediate Similarity	0.7405	NPC316018
Intermediate Similarity	0.7405	NPC314058
Intermediate Similarity	0.7401	NPC110500
Intermediate Similarity	0.7401	NPC149155
Intermediate Similarity	0.7401	NPC203468
Intermediate Similarity	0.7399	NPC102423
Intermediate Similarity	0.7394	NPC242556
Intermediate Similarity	0.7391	NPC95783
Intermediate Similarity	0.7386	NPC82331
Intermediate Similarity	0.7381	NPC148592
Intermediate Similarity	0.7374	NPC126709
Intermediate Similarity	0.7374	NPC248041
Intermediate Similarity	0.7371	NPC78020
Intermediate Similarity	0.7365	NPC470111
Intermediate Similarity	0.7363	NPC280290
Intermediate Similarity	0.7356	NPC17751
Intermediate Similarity	0.7356	NPC280864
Intermediate Similarity	0.7355	NPC27740
Intermediate Similarity	0.7353	NPC470507
Intermediate Similarity	0.7345	NPC313791

Drug Structure

NPD2185 OpenBabel08211701392D 24 26 0 0 1 0 0 0 0 0999 V2000 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2376 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 0.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 0.0320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 0.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 3.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 13 15 1 0 0 0 0 14 9 1 6 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006491
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132552
ChEBI
CAS Number

Drug Properties

Molecular Weight	321.15
ALogP	-1.6799
MLogP	2.56
XLogP	1.514
HDA	5
HBD	2
Rotatable Bonds	7
TPSA	73.58
RO5 Violation	0