Propionic acid 2-hept-2-ynylsulfanyl-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000431
- Name
- Propionic acid 2-hept-2-ynylsulfanyl-phenyl ester
- Molecular Formula
- C16H20O2S
- Molecular Weight
- 276.4 g/mol
- Structure
-
- IUPAC Name
- (2-hept-2-ynylsulfanylphenyl)propanoate
- InChI
- InChI=1S/C16H20O2S/c1-3-5-6-7-10-13-19-15-12-9-8-11-14(15)18-16(17)4-2/h8-9,11-12H,3-6,13H2,1-2H3
- InChI Key
- RRIWACYIRSGDAO-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC#CCSc1ccccc1OC(=O)CC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
276.4 g/mol
Computed by RDKit
- logP
-
5.3
Computed by ALOGPS
- logS
-
-5.02
Computed by ALOGPS
- Heavy Atom Count
-
19
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
-
6
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.