Dimethyl-[2-(4-methylanilino)-2-oxoethyl]sulfanium;bromide
Inhibitor information
- CovInDB Inhibitor
- CI001612
- Name
- Dimethyl-[2-(4-methylanilino)-2-oxoethyl]sulfanium;bromide
- Molecular Formula
- C11H16BrNOS
- Molecular Weight
- 290.22 g/mol
- Structure
-
- IUPAC Name
- dimethyl-[2-(4-methylanilino)-2-oxo-ethyl]sulfonium;bromide
- InChI
- InChI=1S/C11H15NOS.BrH/c1-9-4-6-10(7-5-9)12-11(13)8-14(2)3;/h4-7H,8H2,1-3H3;1H
- InChI Key
- QCYZIYNNSZQICL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(NC(=O)C[S+](C)C)cc1.[Br-]
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
290.22 g/mol
Computed by RDKit
- logP
-
2.63
Computed by ALOGPS
- logS
-
-3.51
Computed by ALOGPS
- Heavy Atom Count
-
14
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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