2-(Phenylsulfonylmethyl)oxirane
Inhibitor information
- CovInDB Inhibitor
- CI000474
- Name
- 2-(Phenylsulfonylmethyl)oxirane
- Molecular Formula
- C9H10O3S
- Molecular Weight
- 198.24 g/mol
- Structure
-
- IUPAC Name
- 2-(benzenesulfonylmethyl)oxirane
- InChI
- InChI=1S/C9H10O3S/c10-13(11,7-8-6-12-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2
- InChI Key
- YIHDITYSCQZFDX-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(CC1CO1)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
198.24 g/mol
Computed by RDKit
- logP
-
0.63
Computed by ALOGPS
- logS
-
-1.56
Computed by ALOGPS
- Heavy Atom Count
-
13
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
-
3
Computed by RDKit
- Topological Polar Surface Area
-
46.67 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.