Dimethyl-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanium;bromide
Inhibitor information
- CovInDB Inhibitor
- CI001617
- Name
- Dimethyl-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanium;bromide
- Molecular Formula
- C12H18BrNOS
- Molecular Weight
- 304.25 g/mol
- Structure
-
- IUPAC Name
- dimethyl-[2-oxo-2-(2-phenylethylamino)ethyl]sulfonium;bromide
- InChI
- InChI=1S/C12H17NOS.BrH/c1-15(2)10-12(14)13-9-8-11-6-4-3-5-7-11;/h3-7H,8-10H2,1-2H3;1H
- InChI Key
- AZVFPFRWCOAQCO-UHFFFAOYSA-N
- Canonical SMILES
- C[S+](C)CC(=O)NCCc1ccccc1.[Br-]
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
304.25 g/mol
Computed by RDKit
- logP
-
2.94
Computed by ALOGPS
- logS
-
-3.99
Computed by ALOGPS
- Heavy Atom Count
-
15
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
-
5
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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