Acetic acid 2-nonylsulfanyl-phenyl ester

Inhibitor information

CovInDB Inhibitor
CI000417
Name
Acetic acid 2-nonylsulfanyl-phenyl ester
Molecular Formula
C17H26O2S
Molecular Weight
294.5 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2-nonylsulfanylphenyl)acetate
InChI
InChI=1S/C17H26O2S/c1-3-4-5-6-7-8-11-14-20-17-13-10-9-12-16(17)19-15(2)18/h9-10,12-13H,3-8,11,14H2,1-2H3
InChI Key
PXUDWUNREQRFJP-UHFFFAOYSA-N
Canonical SMILES
CCCCCCCCCSc1ccccc1OC(C)=O
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

294.5 g/mol

Computed by RDKit

logP

7.06

Computed by ALOGPS

logS

-6.56

Computed by ALOGPS

Heavy Atom Count

20

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

10

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

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ZC1332384

Similarity Score: 0.53

ZC2329500

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.