NPASS drugs

Drug Information

Drug ID:	NPD1188
Drug Name:
Molecular Formula:	C14H10ClN3S2
Canonical SMILES:	N#C/C(=C1/SCC(S1)c1ccccc1Cl)/n1cncc1
Standard InCHI:	InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+
Standard InCHIKey:	ZRTQSJFIDWNVJW-WYMLVPIESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1188

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	1148
0.1-0.2	11243
0.2-0.3	13633
0.3-0.4	3493
0.4-0.5	1214
0.5-0.6	154
0.6-0.7	5
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	0.645	NPC282531
Remote Similarity	0.627	NPC471609
Remote Similarity	0.6209	NPC317054
Remote Similarity	0.6102	NPC477591
Remote Similarity	0.6092	NPC469975
Remote Similarity	0.593	NPC469308
Remote Similarity	0.5847	NPC475920
Remote Similarity	0.5833	NPC300238
Remote Similarity	0.5814	NPC476454
Remote Similarity	0.5789	NPC32002
Remote Similarity	0.5789	NPC315348
Remote Similarity	0.5739	NPC114209
Remote Similarity	0.573	NPC470823
Remote Similarity	0.5699	NPC91895
Remote Similarity	0.5673	NPC150259
Remote Similarity	0.5628	NPC470204
Remote Similarity	0.5625	NPC471614
Remote Similarity	0.5616	NPC54537

Drug Structure

External Identifiers

TTD	DIB001397
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	319.00
ALogP	1.9649
MLogP	2.34
XLogP	4.353
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	92.21
RO5 Violation	0