9-(vinylsulfonylmethyl)anthracene
Inhibitor information
- CovInDB Inhibitor
- CI007526
- Name
- 9-(vinylsulfonylmethyl)anthracene
- Molecular Formula
- C17H14O2S
- Molecular Weight
- 282.0714507 g/mol
- Structure
-
- IUPAC Name
- 9-(vinylsulfonylmethyl)anthracene
- InChI
- InChI=1S/C17H14O2S/c1-2-20(18,19)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h2-11H,1,12H2
- InChI Key
- WLAQWEXKJGTBEV-UHFFFAOYSA-N
- Canonical SMILES
- C=CS(=O)(=O)Cc1c2ccccc2cc2ccccc12
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
282.0714507 g/mol
Computed by RDKit
- logP
-
3.7
Computed by ALOGPS
- logS
-
-5.63
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
3
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.