NPASS drugs

Drug Information

Drug ID:	NPD1528
Drug Name:
Molecular Formula:	C15H11NS
Canonical SMILES:	c1ccc2c(c1)SCc1c2[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C15H11NS/c1-3-7-13-10(5-1)12-9-17-14-8-4-2-6-11(14)15(12)16-13/h1-8,16H,9H2
Standard InCHIKey:	ZGOOPZVQMLHPFM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1528

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	923
0.1-0.2	10015
0.2-0.3	13058
0.3-0.4	3659
0.4-0.5	1481
0.5-0.6	1091
0.6-0.7	509
0.7-0.8	136
0.8-0.85	14
0.85-0.9	4
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8867	NPC474791
High Similarity	0.8686	NPC250361
High Similarity	0.8561	NPC473762
High Similarity	0.85	NPC473587
Intermediate Similarity	0.8467	NPC148592
Intermediate Similarity	0.8451	NPC473930
Intermediate Similarity	0.844	NPC475428
Intermediate Similarity	0.838	NPC179365
Intermediate Similarity	0.838	NPC475450
Intermediate Similarity	0.8261	NPC41174

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Drug Structure

External Identifiers

TTD	DNC013256
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	297589
ChEBI
CAS Number

Drug Properties

Molecular Weight	237.06
ALogP	0.1818
MLogP	2.89
XLogP	4.791
HDA	1
HBD	1
Rotatable Bonds	0
TPSA	41.09
RO5 Violation	0