NPASS drugs

Drug Information

Drug ID:	NPD1857
Drug Name:	SC-236
Molecular Formula:	C16H11ClF3N3O2S
Canonical SMILES:	Clc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
Standard InCHI:	InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
Standard InCHIKey:	NSQNZEUFHPTJME-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1857

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	941
0.1-0.2	11207
0.2-0.3	12945
0.3-0.4	3104
0.4-0.5	1749
0.5-0.6	830
0.6-0.7	112
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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	0.9038	NPC316910
Intermediate Similarity	0.7391	NPC471593
Remote Similarity	0.6836	NPC474791
Remote Similarity	0.6818	NPC476464
Remote Similarity	0.678	NPC477887
Remote Similarity	0.6728	NPC476140
Remote Similarity	0.6728	NPC250361
Remote Similarity	0.6647	NPC315348
Remote Similarity	0.6647	NPC32002
Remote Similarity	0.6646	NPC54102
Remote Similarity	0.6646	NPC162689
Remote Similarity	0.6646	NPC473762
Remote Similarity	0.6627	NPC475450
Remote Similarity	0.6608	NPC284635
Remote Similarity	0.6606	NPC473587
Remote Similarity	0.6587	NPC473930
Remote Similarity	0.6584	NPC41174
Remote Similarity	0.6566	NPC475428
Remote Similarity	0.6527	NPC179365
Remote Similarity	0.6519	NPC148140
Remote Similarity	0.6503	NPC122718
Remote Similarity	0.6478	NPC81561
Remote Similarity	0.6467	NPC22079
Remote Similarity	0.6464	NPC477591
Remote Similarity	0.6437	NPC477890
Remote Similarity	0.6425	NPC161108
Remote Similarity	0.6404	NPC148592
Remote Similarity	0.6383	NPC471579
Remote Similarity	0.6358	NPC312092
Remote Similarity	0.6358	NPC215519
Remote Similarity	0.6322	NPC59084
Remote Similarity	0.6322	NPC115611
Remote Similarity	0.6316	NPC198988
Remote Similarity	0.6307	NPC242556
Remote Similarity	0.6286	NPC63157
Remote Similarity	0.6286	NPC473868
Remote Similarity	0.6279	NPC325252
Remote Similarity	0.627	NPC162799
Remote Similarity	0.6264	NPC104483
Remote Similarity	0.625	NPC314919
Remote Similarity	0.6243	NPC125746
Remote Similarity	0.6243	NPC105127
Remote Similarity	0.6236	NPC288838
Remote Similarity	0.623	NPC469897
Remote Similarity	0.6229	NPC238499
Remote Similarity	0.6229	NPC2949
Remote Similarity	0.6193	NPC277157
Remote Similarity	0.6188	NPC470233
Remote Similarity	0.6186	NPC83381
Remote Similarity	0.6185	NPC218268
Remote Similarity	0.6185	NPC96102
Remote Similarity	0.618	NPC285731
Remote Similarity	0.6171	NPC88097
Remote Similarity	0.6171	NPC110126
Remote Similarity	0.6167	NPC124005
Remote Similarity	0.6167	NPC37548
Remote Similarity	0.6149	NPC84911
Remote Similarity	0.6149	NPC314102
Remote Similarity	0.6149	NPC150259
Remote Similarity	0.6149	NPC251722
Remote Similarity	0.6145	NPC46358
Remote Similarity	0.614	NPC82295
Remote Similarity	0.6136	NPC469780
Remote Similarity	0.6136	NPC469783
Remote Similarity	0.6136	NPC469761
Remote Similarity	0.6136	NPC469768
Remote Similarity	0.6136	NPC469767
Remote Similarity	0.6136	NPC469779
Remote Similarity	0.6136	NPC469784
Remote Similarity	0.6133	NPC53947
Remote Similarity	0.6111	NPC477134
Remote Similarity	0.6111	NPC21605
Remote Similarity	0.6111	NPC471957
Remote Similarity	0.6102	NPC476454
Remote Similarity	0.6102	NPC88121
Remote Similarity	0.6102	NPC469766
Remote Similarity	0.6099	NPC216713
Remote Similarity	0.6096	NPC317105
Remote Similarity	0.6092	NPC29886
Remote Similarity	0.6092	NPC261195
Remote Similarity	0.6089	NPC86288
Remote Similarity	0.6089	NPC470440
Remote Similarity	0.608	NPC73767
Remote Similarity	0.6077	NPC187951
Remote Similarity	0.6067	NPC20144
Remote Similarity	0.6067	NPC190296
Remote Similarity	0.6066	NPC325903
Remote Similarity	0.6056	NPC129042
Remote Similarity	0.6056	NPC478186
Remote Similarity	0.6056	NPC63545
Remote Similarity	0.6053	NPC116961
Remote Similarity	0.6045	NPC279081
Remote Similarity	0.6044	NPC33421
Remote Similarity	0.6044	NPC40070
Remote Similarity	0.6033	NPC38736
Remote Similarity	0.6033	NPC470507
Remote Similarity	0.6033	NPC476297
Remote Similarity	0.6033	NPC471458
Remote Similarity	0.6033	NPC476219
Remote Similarity	0.6022	NPC179787
Remote Similarity	0.6022	NPC135141
Remote Similarity	0.6022	NPC201380
Remote Similarity	0.6022	NPC469811
Remote Similarity	0.6022	NPC470111
Remote Similarity	0.6022	NPC92796
Remote Similarity	0.6011	NPC470823
Remote Similarity	0.6011	NPC8104
Remote Similarity	0.601	NPC288785
Remote Similarity	0.6	NPC184476
Remote Similarity	0.6	NPC314372
Remote Similarity	0.6	NPC204141
Remote Similarity	0.6	NPC159856
Remote Similarity	0.6	NPC285469
Remote Similarity	0.6	NPC164228
Remote Similarity	0.5989	NPC321911
Remote Similarity	0.5988	NPC143156
Remote Similarity	0.5988	NPC317031
Remote Similarity	0.5978	NPC138842
Remote Similarity	0.5978	NPC200214
Remote Similarity	0.5968	NPC299594
Remote Similarity	0.5968	NPC216643
Remote Similarity	0.5967	NPC143872
Remote Similarity	0.5966	NPC471312
Remote Similarity	0.5956	NPC24678
Remote Similarity	0.5956	NPC105818
Remote Similarity	0.5955	NPC230002
Remote Similarity	0.5942	NPC469308
Remote Similarity	0.5941	NPC315617
Remote Similarity	0.5941	NPC316359
Remote Similarity	0.5941	NPC316018
Remote Similarity	0.5941	NPC314058
Remote Similarity	0.5936	NPC475990
Remote Similarity	0.5936	NPC221786
Remote Similarity	0.5936	NPC474880
Remote Similarity	0.5934	NPC114209
Remote Similarity	0.5932	NPC169433
Remote Similarity	0.5928	NPC182570
Remote Similarity	0.5928	NPC48564
Remote Similarity	0.5928	NPC265605
Remote Similarity	0.5917	NPC27740
Remote Similarity	0.5916	NPC63751
Remote Similarity	0.5914	NPC115049
Remote Similarity	0.5914	NPC51054
Remote Similarity	0.5907	NPC252572
Remote Similarity	0.5904	NPC44773
Remote Similarity	0.5904	NPC215584
Remote Similarity	0.5904	NPC473320
Remote Similarity	0.5904	NPC229173
Remote Similarity	0.5902	NPC161550
Remote Similarity	0.5902	NPC2272
Remote Similarity	0.5897	NPC293472
Remote Similarity	0.5896	NPC282398
Remote Similarity	0.5892	NPC25008
Remote Similarity	0.5892	NPC281094
Remote Similarity	0.5892	NPC469763
Remote Similarity	0.5892	NPC259644
Remote Similarity	0.5892	NPC469760
Remote Similarity	0.5892	NPC469765
Remote Similarity	0.5892	NPC73952
Remote Similarity	0.5892	NPC469786
Remote Similarity	0.5892	NPC200743
Remote Similarity	0.5888	NPC192270
Remote Similarity	0.5885	NPC474168
Remote Similarity	0.5885	NPC471943
Remote Similarity	0.5882	NPC469762
Remote Similarity	0.5882	NPC286427
Remote Similarity	0.5882	NPC236711
Remote Similarity	0.5882	NPC273714
Remote Similarity	0.5882	NPC76982
Remote Similarity	0.5873	NPC16667
Remote Similarity	0.586	NPC211572
Remote Similarity	0.586	NPC212376
Remote Similarity	0.586	NPC207726
Remote Similarity	0.586	NPC75540
Remote Similarity	0.586	NPC70922
Remote Similarity	0.586	NPC80597
Remote Similarity	0.5851	NPC6436
Remote Similarity	0.5851	NPC206819
Remote Similarity	0.5851	NPC318065
Remote Similarity	0.5851	NPC56765
Remote Similarity	0.5851	NPC41257
Remote Similarity	0.5843	NPC91958
Remote Similarity	0.5842	NPC271734
Remote Similarity	0.5842	NPC478184
Remote Similarity	0.5829	NPC141353
Remote Similarity	0.5829	NPC469785
Remote Similarity	0.5825	NPC134657
Remote Similarity	0.582	NPC279918
Remote Similarity	0.5818	NPC476566
Remote Similarity	0.5816	NPC248454
Remote Similarity	0.5812	NPC2165
Remote Similarity	0.5812	NPC195507
Remote Similarity	0.5806	NPC232798
Remote Similarity	0.5803	NPC91895
Remote Similarity	0.5789	NPC478185
Remote Similarity	0.5789	NPC282231
Remote Similarity	0.5789	NPC470203
Remote Similarity	0.5789	NPC225018
Remote Similarity	0.5781	NPC49954
Remote Similarity	0.5781	NPC474561

Drug Structure

NPD1857 OpenBabel08211701392D 28 30 0 0 0 0 0 0 0 0999 V2000 4.9479 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -2.9190 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 5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -3.6622 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 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -4.6132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 2.0013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 1.8968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 0.6810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 24 26 2 0 0 0 0 25 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000727
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.02
ALogP	0.9191
MLogP	2.12
XLogP	4.557
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	85.84
RO5 Violation	0