NPASS drugs

Drug Information

Drug ID:	NPD686
Drug Name:
Molecular Formula:	C12H10N2O8S
Canonical SMILES:	N#Cc1c(sc(c1CC(=O)[O-])C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]
Standard InCHI:	InChI=1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-4
Standard InCHIKey:	DJSXNILVACEBLP-UHFFFAOYSA-J
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD686

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	251
0.1-0.2	4019
0.2-0.3	11047
0.3-0.4	13057
0.4-0.5	2444
0.5-0.6	71
0.6-0.7	1
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	0.634	NPC23908
Remote Similarity	0.5759	NPC314098
Remote Similarity	0.5732	NPC43477
Remote Similarity	0.5731	NPC312860

Drug Structure

NPD686 OpenBabel08201723412D 23 23 0 0 0 0 0 0 0 0999 V2000 2.5691 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 -2.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -1.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -0.0511 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0922 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -0.6375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4543 -3.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -4.3962 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6750 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 O 0 5 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 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 13 3 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 M CHG 4 16 -1 18 -1 20 -1 22 -1 M END $$$$

External Identifiers

TTD	DIB009536
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.98
ALogP	-3.4007
MLogP	1.57
XLogP	-3.628
HDA	10
HBD	0
Rotatable Bonds	12
TPSA	215.79
RO5 Violation	0