(4-acetylphenyl)sulfamate

Inhibitor information

CovInDB Inhibitor
CI002217
Name
(4-acetylphenyl)sulfamate
Molecular Formula
C8H9NO4S
Molecular Weight
215.03 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-acetylphenyl)sulfamate
InChI
InChI=1S/C8H9NO4S/c1-6(10)7-2-4-8(5-3-7)13-14(9,11)12/h2-5H,1H3,(H2,9,11,12)
InChI Key
NNULMIASCQGDTR-UHFFFAOYSA-N
Canonical SMILES
CC(=O)c1ccc(OS(N)(=O)=O)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

215.03 g/mol

Computed by RDKit

logP

1.08

Computed by ALOGPS

logS

-2.19

Computed by ALOGPS

Heavy Atom Count

14

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

3

Computed by RDKit

Topological Polar Surface Area

86.46 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

ZC288801

Similarity Score: 0.69

ZC117121

Similarity Score: 0.54

ZC832457

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.