NPASS drugs

Drug Information

Drug ID:	NPD1583
Drug Name:	Benzthiazide
Molecular Formula:	C15H14ClN3O4S3
Canonical SMILES:	Clc1cc2N=C(CSCc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N
Standard InCHI:	InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
Standard InCHIKey:	NDTSRXAMMQDVSW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1583

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	780
0.1-0.2	10681
0.2-0.3	12596
0.3-0.4	5795
0.4-0.5	965
0.5-0.6	71
0.6-0.7	1
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	0.7162	NPC321053
Remote Similarity	0.6194	NPC315403
Remote Similarity	0.5862	NPC328877
Remote Similarity	0.5809	NPC43655
Remote Similarity	0.5769	NPC317564
Remote Similarity	0.5725	NPC107135
Remote Similarity	0.5723	NPC321617
Remote Similarity	0.56	NPC164802

Drug Structure

NPD1583 OpenBabel08211701082D 29 31 0 0 0 0 0 0 0 0999 V2000 8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 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 7.0000 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 7.5000 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 1.0000 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 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 Cl 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 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 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 3.0000 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 S 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 3.0000 1.7321 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 4.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 19 26 1 0 0 0 0 19 29 1 0 0 0 0 20 25 2 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000603
DrugBank	DB00562
ChEMBL	CHEMBL1201039
IUPHAR/BPS	7125
PharmaGKB	PA164776841
KEGG Drug	D00651
PubChem CID	2343
ChEBI	3047
CAS Number	91-33-8

Drug Properties

Molecular Weight	430.98
ALogP	-0.6936
MLogP	1.9
XLogP	2.862
HDA	7
HBD	2
Rotatable Bonds	7
TPSA	160.75
RO5 Violation	0