NPASS drugs

Drug Information

Drug ID:	NPD1938
Drug Name:
Molecular Formula:	C16H15ClN2O3S
Canonical SMILES:	Clc1ccc(cc1)NC(=NS(=O)(=O)c1ccc2c(c1)CCC2)O
Standard InCHI:	InChI=1S/C16H15ClN2O3S/c17-13-5-7-14(8-6-13)18-16(20)19-23(21,22)15-9-4-11-2-1-3-12(11)10-15/h4-10H,1-3H2,(H2,18,19,20)
Standard InCHIKey:	JQJSFAJISYZPER-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1938

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	368
0.1-0.2	4263
0.2-0.3	14217
0.3-0.4	9351
0.4-0.5	2386
0.5-0.6	292
0.6-0.7	12
0.7-0.8	1
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
Intermediate Similarity	0.7075	NPC328590
Remote Similarity	0.6597	NPC125416
Remote Similarity	0.6377	NPC474430
Remote Similarity	0.6312	NPC79618
Remote Similarity	0.6312	NPC434
Remote Similarity	0.6299	NPC321053
Remote Similarity	0.6203	NPC313352
Remote Similarity	0.62	NPC317564
Remote Similarity	0.609	NPC315403
Remote Similarity	0.6058	NPC317400
Remote Similarity	0.6054	NPC314141
Remote Similarity	0.6042	NPC302790
Remote Similarity	0.6025	NPC325599
Remote Similarity	0.5975	NPC194857
Remote Similarity	0.5975	NPC32858
Remote Similarity	0.5973	NPC288232
Remote Similarity	0.5956	NPC108800
Remote Similarity	0.5954	NPC469897
Remote Similarity	0.5948	NPC475915
Remote Similarity	0.5935	NPC192533
Remote Similarity	0.5926	NPC191444
Remote Similarity	0.5894	NPC476440
Remote Similarity	0.587	NPC108339
Remote Similarity	0.5852	NPC176858
Remote Similarity	0.5848	NPC322283
Remote Similarity	0.5829	NPC474791
Remote Similarity	0.5789	NPC229477
Remote Similarity	0.5764	NPC328877
Remote Similarity	0.5749	NPC473429
Remote Similarity	0.5735	NPC107135
Remote Similarity	0.5734	NPC291610
Remote Similarity	0.5723	NPC469949
Remote Similarity	0.5714	NPC471319
Remote Similarity	0.5714	NPC471320
Remote Similarity	0.5704	NPC43655
Remote Similarity	0.5687	NPC209389
Remote Similarity	0.5682	NPC316910
Remote Similarity	0.5629	NPC187036
Remote Similarity	0.5625	NPC145754

Drug Structure

NPD1938 OpenBabel08211701392D 25 27 0 0 0 0 0 0 0 0999 V2000 4.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 1.6092 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -0.0000 4.0000 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 3.0000 0.0000 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 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 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 -1.7321 1.0000 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 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 3 0 0 0 16 20 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 22 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016724
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	350.05
ALogP	-0.5648
MLogP	2.45
XLogP	6.014
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	87.14
RO5 Violation	1