[2-(4-Methoxyanilino)-2-oxoethyl]-dimethylsulfanium;bromide

CovInDB Inhibitor

CI001613

Name

[2-(4-Methoxyanilino)-2-oxoethyl]-dimethylsulfanium;bromide

Molecular Formula

C₁₁H₁₆BrNO₂S

Molecular Weight

306.22 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[2-(4-methoxyanilino)-2-oxo-ethyl]-dimethyl-sulfonium;bromide

InChI

InChI=1S/C11H15NO2S.BrH/c1-14-10-6-4-9(5-7-10)12-11(13)8-15(2)3;/h4-7H,8H2,1-3H3;1H

InChI Key

AKTXXXWZVUMWSY-UHFFFAOYSA-N

Canonical SMILES

COc1ccc(NC(=O)C[S+](C)C)cc1.[Br-]

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

306.22 g/mol

Computed by RDKit

logP

2.44

Computed by ALOGPS

logS

-3.28

Computed by ALOGPS

Heavy Atom Count

15

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

2

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

38.33 Ų

Computed by RDKit

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