(2-Heptylsulfonylphenyl) acetate
Inhibitor information
- CovInDB Inhibitor
- CI000104
- Name
- (2-Heptylsulfonylphenyl) acetate
- Molecular Formula
- C15H22O4S
- Molecular Weight
- 298.4 g/mol
- Structure
-
- IUPAC Name
- (2-heptylsulfonylphenyl)acetate
- InChI
- InChI=1S/C15H22O4S/c1-3-4-5-6-9-12-20(17,18)15-11-8-7-10-14(15)19-13(2)16/h7-8,10-11H,3-6,9,12H2,1-2H3
- InChI Key
- GKZKFVSWDQOAGV-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCS(=O)(=O)c1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
298.4 g/mol
Computed by RDKit
- logP
-
3.54
Computed by ALOGPS
- logS
-
-4.53
Computed by ALOGPS
- Heavy Atom Count
-
20
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
60.44 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.