NPASS drugs

Drug Information

Drug ID:	NPD1279
Drug Name:
Molecular Formula:	C14H14O2S
Canonical SMILES:	COC(=O)C(c1ccc(cc1)c1cscc1)C
Standard InCHI:	InChI=1S/C14H14O2S/c1-10(14(15)16-2)11-3-5-12(6-4-11)13-7-8-17-9-13/h3-10H,1-2H3
Standard InCHIKey:	WINXAKJYORVNHU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1279

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	153
0.1-0.2	1099
0.2-0.3	2687
0.3-0.4	10946
0.4-0.5	13157
0.5-0.6	2595
0.6-0.7	244
0.7-0.8	9
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7407	NPC86670
Intermediate Similarity	0.7407	NPC70940
Intermediate Similarity	0.7407	NPC274455
Intermediate Similarity	0.7404	NPC288903
Intermediate Similarity	0.729	NPC322387
Intermediate Similarity	0.7281	NPC473325
Intermediate Similarity	0.7264	NPC294134
Intermediate Similarity	0.7073	NPC32356
Intermediate Similarity	0.7	NPC9822
Remote Similarity	0.6937	NPC185501

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Drug Structure

External Identifiers

TTD	DIB007188
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	130978
ChEBI
CAS Number

Drug Properties

Molecular Weight	246.07
ALogP	0.8966
MLogP	2.67
XLogP	4.77
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	54.54
RO5 Violation	0