Acetic acid 2-pentylsulfanyl-phenyl ester

Inhibitor information

CovInDB Inhibitor
CI000294
Name
Acetic acid 2-pentylsulfanyl-phenyl ester
Molecular Formula
C13H18O2S
Molecular Weight
238.35 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2-pentylsulfanylphenyl)acetate
InChI
InChI=1S/C13H18O2S/c1-3-4-7-10-16-13-9-6-5-8-12(13)15-11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3
InChI Key
QCBPAZOETZPVCH-UHFFFAOYSA-N
Canonical SMILES
CCCCCSc1ccccc1OC(C)=O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

238.35 g/mol

Computed by RDKit

logP

5.12

Computed by ALOGPS

logS

-4.72

Computed by ALOGPS

Heavy Atom Count

16

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

26.3 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: 0.55

ZC2037036

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.