NPASS drugs

Drug Information

Drug ID:	NPD3367
Drug Name:
Molecular Formula:	C19H20ClNO6S
Canonical SMILES:	ON=C(C1(CCOCC1)CS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl)O
Standard InCHI:	InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
Standard InCHIKey:	ROSNVSQTEGHUKU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3367

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	189
0.1-0.2	1832
0.2-0.3	9580
0.3-0.4	5454
0.4-0.5	10114
0.5-0.6	3698
0.6-0.7	23
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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
Remote Similarity	0.6752	NPC321285
Remote Similarity	0.6725	NPC208280
Remote Similarity	0.6226	NPC193334
Remote Similarity	0.6225	NPC256369
Remote Similarity	0.6194	NPC235370
Remote Similarity	0.6188	NPC66643
Remote Similarity	0.6184	NPC263835
Remote Similarity	0.6171	NPC46067
Remote Similarity	0.6169	NPC151237
Remote Similarity	0.6129	NPC255253
Remote Similarity	0.6127	NPC150670
Remote Similarity	0.6122	NPC266932
Remote Similarity	0.6114	NPC186595
Remote Similarity	0.6111	NPC326801
Remote Similarity	0.6042	NPC475269
Remote Similarity	0.6042	NPC470393
Remote Similarity	0.6039	NPC205213
Remote Similarity	0.6028	NPC471576
Remote Similarity	0.6025	NPC471953
Remote Similarity	0.6014	NPC192596
Remote Similarity	0.6013	NPC8058
Remote Similarity	0.6013	NPC43275
Remote Similarity	0.6013	NPC163036
Remote Similarity	0.5988	NPC273984
Remote Similarity	0.5987	NPC470008
Remote Similarity	0.5986	NPC474272
Remote Similarity	0.5972	NPC38079
Remote Similarity	0.5972	NPC108875
Remote Similarity	0.5962	NPC27198
Remote Similarity	0.596	NPC301321
Remote Similarity	0.596	NPC303370
Remote Similarity	0.5948	NPC204617
Remote Similarity	0.5944	NPC51633
Remote Similarity	0.5935	NPC83279
Remote Similarity	0.5928	NPC252901
Remote Similarity	0.5924	NPC76465
Remote Similarity	0.5924	NPC320287
Remote Similarity	0.5924	NPC38761
Remote Similarity	0.5918	NPC309982
Remote Similarity	0.5915	NPC275104
Remote Similarity	0.5912	NPC283049
Remote Similarity	0.5912	NPC50315
Remote Similarity	0.5912	NPC26879
Remote Similarity	0.5912	NPC230479
Remote Similarity	0.5901	NPC246991
Remote Similarity	0.5897	NPC54972
Remote Similarity	0.5896	NPC125306
Remote Similarity	0.589	NPC113457
Remote Similarity	0.5886	NPC33402
Remote Similarity	0.5882	NPC161768
Remote Similarity	0.5882	NPC323948
Remote Similarity	0.5879	NPC307682
Remote Similarity	0.5871	NPC41801
Remote Similarity	0.587	NPC318429
Remote Similarity	0.586	NPC188997
Remote Similarity	0.586	NPC100099
Remote Similarity	0.586	NPC471314
Remote Similarity	0.586	NPC471315
Remote Similarity	0.586	NPC36016
Remote Similarity	0.5855	NPC51345
Remote Similarity	0.5849	NPC17809
Remote Similarity	0.5849	NPC102540
Remote Similarity	0.5849	NPC188022
Remote Similarity	0.5849	NPC103420
Remote Similarity	0.5849	NPC29477
Remote Similarity	0.5849	NPC285040
Remote Similarity	0.5839	NPC53986
Remote Similarity	0.5839	NPC46844
Remote Similarity	0.5839	NPC95977
Remote Similarity	0.5839	NPC274717
Remote Similarity	0.5839	NPC38664
Remote Similarity	0.5839	NPC72529
Remote Similarity	0.5839	NPC222572
Remote Similarity	0.5839	NPC87224
Remote Similarity	0.5833	NPC123761
Remote Similarity	0.5833	NPC469412
Remote Similarity	0.5833	NPC198734
Remote Similarity	0.5823	NPC261992
Remote Similarity	0.5822	NPC8302
Remote Similarity	0.5813	NPC276212
Remote Similarity	0.5811	NPC201959
Remote Similarity	0.5806	NPC234956
Remote Similarity	0.5806	NPC172253
Remote Similarity	0.5806	NPC59561
Remote Similarity	0.5806	NPC295259
Remote Similarity	0.5802	NPC93962
Remote Similarity	0.5802	NPC218003
Remote Similarity	0.5802	NPC86030
Remote Similarity	0.5802	NPC5851
Remote Similarity	0.58	NPC166837
Remote Similarity	0.5793	NPC139335
Remote Similarity	0.5786	NPC246648
Remote Similarity	0.5786	NPC134195
Remote Similarity	0.5786	NPC197351
Remote Similarity	0.5786	NPC86502
Remote Similarity	0.5786	NPC62101
Remote Similarity	0.5786	NPC109822
Remote Similarity	0.5786	NPC106914
Remote Similarity	0.5786	NPC94276
Remote Similarity	0.5786	NPC95733
Remote Similarity	0.5786	NPC248557
Remote Similarity	0.5786	NPC74478
Remote Similarity	0.5778	NPC314725
Remote Similarity	0.5778	NPC313375
Remote Similarity	0.5776	NPC198798
Remote Similarity	0.5774	NPC83289
Remote Similarity	0.5774	NPC212850
Remote Similarity	0.5774	NPC189724
Remote Similarity	0.5769	NPC93398
Remote Similarity	0.5769	NPC469708
Remote Similarity	0.5769	NPC8283
Remote Similarity	0.5769	NPC60589
Remote Similarity	0.5769	NPC258979
Remote Similarity	0.5762	NPC42911
Remote Similarity	0.5762	NPC153795
Remote Similarity	0.5762	NPC474920
Remote Similarity	0.5762	NPC290353
Remote Similarity	0.5759	NPC90577
Remote Similarity	0.5759	NPC71090
Remote Similarity	0.5758	NPC211352
Remote Similarity	0.5755	NPC277758
Remote Similarity	0.5753	NPC12987
Remote Similarity	0.5753	NPC474603
Remote Similarity	0.575	NPC278552
Remote Similarity	0.575	NPC167571
Remote Similarity	0.575	NPC207179
Remote Similarity	0.5745	NPC471581
Remote Similarity	0.5743	NPC194034
Remote Similarity	0.5742	NPC283616
Remote Similarity	0.5742	NPC228907
Remote Similarity	0.5742	NPC74821
Remote Similarity	0.5741	NPC39064
Remote Similarity	0.5741	NPC47283
Remote Similarity	0.5739	NPC203424
Remote Similarity	0.5739	NPC206372
Remote Similarity	0.5734	NPC313918
Remote Similarity	0.5732	NPC164574
Remote Similarity	0.5732	NPC228369
Remote Similarity	0.5732	NPC284232
Remote Similarity	0.5732	NPC293203
Remote Similarity	0.5732	NPC280653
Remote Similarity	0.5732	NPC318357
Remote Similarity	0.5732	NPC118114
Remote Similarity	0.5732	NPC274732
Remote Similarity	0.5732	NPC207892
Remote Similarity	0.5732	NPC300875
Remote Similarity	0.5732	NPC206224
Remote Similarity	0.5732	NPC153019
Remote Similarity	0.5732	NPC150011
Remote Similarity	0.5732	NPC244888
Remote Similarity	0.5732	NPC162801
Remote Similarity	0.5732	NPC12875
Remote Similarity	0.5732	NPC268917
Remote Similarity	0.5732	NPC211413
Remote Similarity	0.5732	NPC68205
Remote Similarity	0.5732	NPC121376
Remote Similarity	0.5732	NPC129106
Remote Similarity	0.5732	NPC476166
Remote Similarity	0.5732	NPC129784
Remote Similarity	0.5732	NPC164804
Remote Similarity	0.5732	NPC103799
Remote Similarity	0.5732	NPC17343
Remote Similarity	0.5732	NPC269242
Remote Similarity	0.5732	NPC196765
Remote Similarity	0.5732	NPC236014
Remote Similarity	0.5732	NPC118683
Remote Similarity	0.5731	NPC247298
Remote Similarity	0.5723	NPC277857
Remote Similarity	0.5723	NPC211218
Remote Similarity	0.5723	NPC115144
Remote Similarity	0.5714	NPC36434
Remote Similarity	0.5714	NPC471215
Remote Similarity	0.5714	NPC473556
Remote Similarity	0.5714	NPC258992
Remote Similarity	0.5714	NPC178284
Remote Similarity	0.5714	NPC191037
Remote Similarity	0.5714	NPC262573
Remote Similarity	0.5714	NPC301651
Remote Similarity	0.5714	NPC58607
Remote Similarity	0.5714	NPC473393
Remote Similarity	0.5707	NPC232872
Remote Similarity	0.5706	NPC134360
Remote Similarity	0.5705	NPC32152
Remote Similarity	0.5705	NPC75440
Remote Similarity	0.5705	NPC471449
Remote Similarity	0.5705	NPC51341
Remote Similarity	0.5697	NPC165686
Remote Similarity	0.5697	NPC26080
Remote Similarity	0.5697	NPC85799
Remote Similarity	0.5697	NPC303422
Remote Similarity	0.5697	NPC13005
Remote Similarity	0.5696	NPC127389
Remote Similarity	0.5696	NPC14287
Remote Similarity	0.5696	NPC97432
Remote Similarity	0.5696	NPC190454
Remote Similarity	0.5696	NPC193364
Remote Similarity	0.5696	NPC475839
Remote Similarity	0.5696	NPC290451
Remote Similarity	0.5696	NPC226712
Remote Similarity	0.5694	NPC100870

Drug Structure

NPD3367 OpenBabel08211703112D 30 32 0 0 0 0 0 0 0 0999 V2000 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 3.1730 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 5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 0.8912 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 6.0000 -3.4641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.2739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -0.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 2.2654 0.0000 O 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 -1.3837 3.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 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 -2.3222 -0.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 2.6481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 2 0 0 0 0 2 4 2 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 2 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 26 1 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 15 27 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 3 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 28 2 0 0 0 0 25 28 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004074
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3342298
ChEBI
CAS Number

Drug Properties

Molecular Weight	425.07
ALogP	-0.0108
MLogP	2.56
XLogP	3.608
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	113.8
RO5 Violation	0