Propionic acid 2-methylsulfanyl-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000402
- Name
- Propionic acid 2-methylsulfanyl-phenyl ester
- Molecular Formula
- C10H12O2S
- Molecular Weight
- 196.27 g/mol
- Structure
-
- IUPAC Name
- (2-methylsulfanylphenyl)propanoate
- InChI
- InChI=1S/C10H12O2S/c1-3-10(11)12-8-6-4-5-7-9(8)13-2/h4-7H,3H2,1-2H3
- InChI Key
- GPMUKPODHRIQSB-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)Oc1ccccc1SC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
196.27 g/mol
Computed by RDKit
- logP
-
3.18
Computed by ALOGPS
- logS
-
-2.63
Computed by ALOGPS
- Heavy Atom Count
-
13
Computed by RDKit
- Ring Count
-
1
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
-
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.