Acetic acid 2-hex-2-ynylsulfanyl-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000284
- Name
- Acetic acid 2-hex-2-ynylsulfanyl-phenyl ester
- Molecular Formula
- C14H16O2S
- Molecular Weight
- 248.34 g/mol
- Structure
-
- IUPAC Name
- (2-hex-2-ynylsulfanylphenyl)acetate
- InChI
- InChI=1S/C14H16O2S/c1-3-4-5-8-11-17-14-10-7-6-9-13(14)16-12(2)15/h6-7,9-10H,3-4,11H2,1-2H3
- InChI Key
- MMWWBFVDWFUERO-UHFFFAOYSA-N
- Canonical SMILES
- CCCC#CCSc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
248.34 g/mol
Computed by RDKit
- logP
-
4.43
Computed by ALOGPS
- logS
-
-4.62
Computed by ALOGPS
- Heavy Atom Count
-
17
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
-
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.