2-Naphthalen-2-ylsulfonyloxirane
Inhibitor information
- CovInDB Inhibitor
- CI001376
- Name
- 2-Naphthalen-2-ylsulfonyloxirane
- Molecular Formula
- C12H10O3S
- Molecular Weight
- 234.27 g/mol
- Structure
-
- IUPAC Name
- 2-(2-naphthylsulfonyl)oxirane
- InChI
- InChI=1S/C12H10O3S/c13-16(14,12-8-15-12)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8H2
- InChI Key
- NAYWKENGILDNTR-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc2ccccc2c1)C1CO1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
234.27 g/mol
Computed by RDKit
- logP
-
1.53
Computed by ALOGPS
- logS
-
-3.17
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
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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