Acetic acid 2-(4-cyano-butylsulfanyl)-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000430
- Name
- Acetic acid 2-(4-cyano-butylsulfanyl)-phenyl ester
- Molecular Formula
- C13H15NO2S
- Molecular Weight
- 249.33 g/mol
- Structure
-
- IUPAC Name
- [2-(4-cyanobutylsulfanyl)phenyl]acetate
- InChI
- InChI=1S/C13H15NO2S/c1-11(15)16-12-7-3-4-8-13(12)17-10-6-2-5-9-14/h3-4,7-8H,2,5-6,10H2,1H3
- InChI Key
- JIITYQYRCZVJHH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccccc1SCCCCC#N
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
249.33 g/mol
Computed by RDKit
- logP
-
3.53
Computed by ALOGPS
- logS
-
-3.85
Computed by ALOGPS
- Heavy Atom Count
-
17
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
50.09 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.