(2-Anilino-2-oxoethyl)-dimethylsulfanium;bromide

Inhibitor information

CovInDB Inhibitor
CI001611
Name
(2-Anilino-2-oxoethyl)-dimethylsulfanium;bromide
Molecular Formula
C10H14BrNOS
Molecular Weight
276.2 g/mol
Structure
2D structure
IUPAC Name
(2-anilino-2-oxo-ethyl)-dimethyl-sulfonium;bromide
InChI
InChI=1S/C10H13NOS.BrH/c1-13(2)8-10(12)11-9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H
InChI Key
LISIAFLDHKPPHG-UHFFFAOYSA-N
Canonical SMILES
C[S+](C)CC(=O)Nc1ccccc1.[Br-]
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

276.2 g/mol

Computed by RDKit

logP

2.28

Computed by ALOGPS

logS

-3.16

Computed by ALOGPS

Heavy Atom Count

13

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

1

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

29.1 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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.