Acetic acid 2-(1-methyl-hept-2-ynylsulfanyl)-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000314
- Name
- Acetic acid 2-(1-methyl-hept-2-ynylsulfanyl)-phenyl ester
- Molecular Formula
- C16H20O2S
- Molecular Weight
- 276.4 g/mol
- Structure
-
- IUPAC Name
- [2-(1-methylhept-2-ynylsulfanyl)phenyl]acetate
- InChI
- InChI=1S/C16H20O2S/c1-4-5-6-7-10-13(2)19-16-12-9-8-11-15(16)18-14(3)17/h8-9,11-13H,4-6H2,1-3H3
- InChI Key
- AGMWTTAFEAXDFC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC#CC(C)Sc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
276.4 g/mol
Computed by RDKit
- logP
-
5.31
Computed by ALOGPS
- logS
-
-5.07
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
-
5
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 |
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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.