NPASS drugs

Drug Information

Drug ID:	NPD1000
Drug Name:
Molecular Formula:	C13H14N2O4S2
Canonical SMILES:	OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C
Standard InCHI:	InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
Standard InCHIKey:	FIVPIPIDMRVLAY-RBJBARPLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1000

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	60
0.1-0.2	442
0.2-0.3	7699
0.3-0.4	18540
0.4-0.5	3640
0.5-0.6	472
0.6-0.7	24
0.7-0.8	6
0.8-0.85	3
0.85-0.9	0
0.9-0.95	3
0.95-1	1

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	1.0	NPC272166
High Similarity	0.9358	NPC66007
High Similarity	0.9189	NPC17581
High Similarity	0.9189	NPC476155
Intermediate Similarity	0.8362	NPC470300
Intermediate Similarity	0.825	NPC97580
Intermediate Similarity	0.8136	NPC470788
Intermediate Similarity	0.768	NPC247902
Intermediate Similarity	0.768	NPC262880
Intermediate Similarity	0.7364	NPC41162

Showing 1 to 10 of 105 entries

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Drug Structure

NPD1000 OpenBabel08201723592D 23 26 0 0 1 0 0 0 0 0999 V2000 1.6946 1.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2558 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -0.8974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8546 0.0162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0375 1.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 1.3252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8286 0.3252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8286 1.3252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 0.3252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -0.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 2.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -1.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.4450 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 1.6455 -1.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 -2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 9 7 1 6 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 5 1 6 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 6 1 6 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000693
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6223
ChEBI
CAS Number

Drug Properties

Molecular Weight	326.04
ALogP	-0.1535
MLogP	2.01
XLogP	-2.142
HDA	6
HBD	2
Rotatable Bonds	4
TPSA	131.68
RO5 Violation	0