(4-heptanoylphenyl)sulfamate

Inhibitor information

CovInDB Inhibitor
CI002222
Name
(4-heptanoylphenyl)sulfamate
Molecular Formula
C13H19NO4S
Molecular Weight
285.1 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-heptanoylphenyl)sulfamate
InChI
InChI=1S/C13H19NO4S/c1-2-3-4-5-6-13(15)11-7-9-12(10-8-11)18-19(14,16)17/h7-10H,2-6H2,1H3,(H2,14,16,17)
InChI Key
UNLHPJJZQQDTRV-UHFFFAOYSA-N
Canonical SMILES
CCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

285.1 g/mol

Computed by RDKit

logP

3.31

Computed by ALOGPS

logS

-3.76

Computed by ALOGPS

Heavy Atom Count

19

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

8

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

ZC776143

Similarity Score: 0.54

ZC257162

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.