5-(2-Acetoxy-phenylsulfanyl)-pentanoic acid

Inhibitor information

CovInDB Inhibitor
CI000397
Name
5-(2-Acetoxy-phenylsulfanyl)-pentanoic acid
Molecular Formula
C13H16O4S
Molecular Weight
268.33 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
5-(2-acetoxyphenyl)sulfanylpentanoicacid
InChI
InChI=1S/C13H16O4S/c1-10(14)17-11-6-2-3-7-12(11)18-9-5-4-8-13(15)16/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,16)
InChI Key
LHKCNUYFTLSPGA-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Oc1ccccc1SCCCCC(=O)O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

268.33 g/mol

Computed by RDKit

logP

2.93

Computed by ALOGPS

logS

-3.35

Computed by ALOGPS

Heavy Atom Count

18

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

63.6 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC1332384

Similarity Score: 0.56

ZC1083343

Similarity Score: 0.51

ZC2037636

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.