Acetic acid 2-benzylsulfanyl-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000291
- Name
- Acetic acid 2-benzylsulfanyl-phenyl ester
- Molecular Formula
- C15H14O2S
- Molecular Weight
- 258.3 g/mol
- Structure
-
- IUPAC Name
- (2-benzylsulfanylphenyl)acetate
- InChI
- InChI=1S/C15H14O2S/c1-12(16)17-14-9-5-6-10-15(14)18-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
- InChI Key
- OIGAJTNNKCMBQL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccccc1SCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
258.3 g/mol
Computed by RDKit
- logP
-
4.42
Computed by ALOGPS
- logS
-
-4.88
Computed by ALOGPS
- Heavy Atom Count
-
18
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
-
4
Computed by RDKit
- Topological Polar Surface Area
-
26.3 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 |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.