2-(vinylsulfonylmethyl)naphthalene
Inhibitor information
- CovInDB Inhibitor
- CI007525
- Name
- 2-(vinylsulfonylmethyl)naphthalene
- Molecular Formula
- C13H12O2S
- Molecular Weight
- 232.0558006 g/mol
- Structure
-
- IUPAC Name
- 2-(vinylsulfonylmethyl)naphthalene
- InChI
- InChI=1S/C13H12O2S/c1-2-16(14,15)10-11-7-8-12-5-3-4-6-13(12)9-11/h2-9H,1,10H2
- InChI Key
- NNSYQNRTIUCZNP-UHFFFAOYSA-N
- Canonical SMILES
- C=CS(=O)(=O)Cc1ccc2ccccc2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
232.0558006 g/mol
Computed by RDKit
- logP
-
2.51
Computed by ALOGPS
- logS
-
-4.22
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
34.14 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.