NPASS drugs

Drug Information

Drug ID:	NPD916
Drug Name:	IC-747
Molecular Formula:	C12H8Cl3NS
Canonical SMILES:	Nc1ccc(c(c1)Cl)Sc1ccc(cc1Cl)Cl
Standard InCHI:	InChI=1S/C12H8Cl3NS/c13-7-1-3-11(9(14)5-7)17-12-4-2-8(16)6-10(12)15/h1-6H,16H2
Standard InCHIKey:	BLXNJVXRNFFUPU-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD916

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	1918
0.1-0.2	11294
0.2-0.3	13413
0.3-0.4	3750
0.4-0.5	452
0.5-0.6	46
0.6-0.7	16
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	0.7196	NPC240134
Remote Similarity	0.6983	NPC328877
Remote Similarity	0.6727	NPC315403
Remote Similarity	0.6697	NPC43655
Remote Similarity	0.6638	NPC316435
Remote Similarity	0.6636	NPC125549
Remote Similarity	0.6617	NPC321053
Remote Similarity	0.6577	NPC107135
Remote Similarity	0.6436	NPC271732
Remote Similarity	0.6364	NPC229477
Remote Similarity	0.6346	NPC301874
Remote Similarity	0.6202	NPC125416
Remote Similarity	0.614	NPC176858
Remote Similarity	0.6098	NPC313810
Remote Similarity	0.6095	NPC66775
Remote Similarity	0.6087	NPC191444
Remote Similarity	0.6053	NPC297532
Remote Similarity	0.5983	NPC108800
Remote Similarity	0.5893	NPC134825
Remote Similarity	0.5872	NPC67863
Remote Similarity	0.5842	NPC22627
Remote Similarity	0.5776	NPC111233
Remote Similarity	0.5776	NPC30445
Remote Similarity	0.5714	NPC307456
Remote Similarity	0.5714	NPC469949
Remote Similarity	0.569	NPC262295
Remote Similarity	0.5678	NPC92689
Remote Similarity	0.5614	NPC15839

Drug Structure

External Identifiers

TTD	DIB006773
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	302.94
ALogP	2.0736
MLogP	2.23
XLogP	4.273
HDA	1
HBD	1
Rotatable Bonds	6
TPSA	51.32
RO5 Violation	0