(4-phenoxyphenyl) ethenesulfonate

Inhibitor information

CovInDB Inhibitor
CI005890
Name
(4-phenoxyphenyl) ethenesulfonate
Molecular Formula
C14H12O4S
Molecular Weight
276.0456299 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-phenoxyphenyl) ethenesulfonate
InChI
InChI=1S/C14H12O4S/c1-2-19(15,16)18-14-10-8-13(9-11-14)17-12-6-4-3-5-7-12/h2-11H,1H2
InChI Key
JPBFPUWKMBPVQV-UHFFFAOYSA-N
Canonical SMILES
C=CS(=O)(=O)Oc1ccc(Oc2ccccc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

276.0456299 g/mol

Computed by RDKit

logP

3.366

Computed by ALOGPS

logS

-4.8

Computed by ALOGPS

Heavy Atom Count

19

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

52.6 Å2

Computed by RDKit



3D Structure



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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ZC178599

Similarity Score: 0.85

ZC801518

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ZC1085421

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ZC254973

Similarity Score: 0.54

ZC1153588

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.