NPASS drugs

Drug Information

Drug ID:	NPD1461
Drug Name:
Molecular Formula:	C14H30O4S
Canonical SMILES:	CCCCCCCCCCCCCCOS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)/p-1
Standard InCHIKey:	URLJMZWTXZTZRR-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1461

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	421
0.1-0.2	15037
0.2-0.3	10492
0.3-0.4	4180
0.4-0.5	563
0.5-0.6	134
0.6-0.7	46
0.7-0.8	13
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
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	NPC272426
High Similarity	0.9355	NPC474120
High Similarity	0.9355	NPC474089
Intermediate Similarity	0.8276	NPC474048
Intermediate Similarity	0.7778	NPC469712
Intermediate Similarity	0.7778	NPC473568
Intermediate Similarity	0.7778	NPC469714
Intermediate Similarity	0.7436	NPC474126
Intermediate Similarity	0.7436	NPC474125
Intermediate Similarity	0.7273	NPC236797

Showing 1 to 10 of 85 entries

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Drug Structure

External Identifiers

TTD	DAP001276
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23665770
ChEBI
CAS Number

Drug Properties

Molecular Weight	293.18
ALogP	-4.58
MLogP	2.45
XLogP	5.244
HDA	4
HBD	0
Rotatable Bonds	16
TPSA	74.81
RO5 Violation	2