(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
-
- 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 compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.