Dimethyl-[2-(4-nitroanilino)-2-oxoethyl]sulfanium;bromide
Inhibitor information
- CovInDB Inhibitor
- CI001614
- Name
- Dimethyl-[2-(4-nitroanilino)-2-oxoethyl]sulfanium;bromide
- Molecular Formula
- C10H13BrN2O3S
- Molecular Weight
- 321.19 g/mol
- Structure
-
- IUPAC Name
- dimethyl-[2-(4-nitroanilino)-2-oxo-ethyl]sulfonium;bromide
- InChI
- InChI=1S/C10H12N2O3S.BrH/c1-16(2)7-10(13)11-8-3-5-9(6-4-8)12(14)15;/h3-6H,7H2,1-2H3;1H
- InChI Key
- AZWYDBQBWGQXJK-UHFFFAOYSA-N
- Canonical SMILES
- C[S+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1.[Br-]
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
321.19 g/mol
Computed by RDKit
- logP
-
2.53
Computed by ALOGPS
- logS
-
-4.18
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
72.24 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.