phenyl-[4-(vinylsulfonylmethyl)phenyl]methanone
Inhibitor information
- CovInDB Inhibitor
- CI007527
- Name
- phenyl-[4-(vinylsulfonylmethyl)phenyl]methanone
- Molecular Formula
- C16H14O3S
- Molecular Weight
- 286.0663653 g/mol
- Structure
-
- IUPAC Name
- phenyl-[4-(vinylsulfonylmethyl)phenyl]methanone
- InChI
- InChI=1S/C16H14O3S/c1-2-20(18,19)12-13-8-10-15(11-9-13)16(17)14-6-4-3-5-7-14/h2-11H,1,12H2
- InChI Key
- WQTLGNAWXFBLOM-UHFFFAOYSA-N
- Canonical SMILES
- C=CS(=O)(=O)Cc1ccc(C(=O)c2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
286.0663653 g/mol
Computed by RDKit
- logP
-
2.37
Computed by ALOGPS
- logS
-
-4.75
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
51.21 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.