methyl4-(4-sulfamoyloxyphenyl)benzoate

Inhibitor information

CovInDB Inhibitor
CI002118
Name
methyl4-(4-sulfamoyloxyphenyl)benzoate
Molecular Formula
C14H13NO5S
Molecular Weight
307.05 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
methyl4-(4-sulfamoyloxyphenyl)benzoate
InChI
InChI=1S/C14H13NO5S/c1-19-14(16)12-4-2-10(3-5-12)11-6-8-13(9-7-11)20-21(15,17)18/h2-9H,1H3,(H2,15,17,18)
InChI Key
DLCRQHNRVUPUNJ-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

307.05 g/mol

Computed by RDKit

logP

2.69

Computed by ALOGPS

logS

-3.97

Computed by ALOGPS

Heavy Atom Count

21

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

95.69 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

ZC95729

Similarity Score: 0.51

ZC1073972

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.