6-[(2-Acetoxyphenyl)thio]hexanoic acid
Inhibitor information
- CovInDB Inhibitor
- CI000315
- Name
- 6-[(2-Acetoxyphenyl)thio]hexanoic acid
- Molecular Formula
- C14H18O4S
- Molecular Weight
- 282.36 g/mol
- Structure
-
- IUPAC Name
- 6-(2-acetoxyphenyl)sulfanylhexanoicacid
- InChI
- InChI=1S/C14H18O4S/c1-11(15)18-12-7-4-5-8-13(12)19-10-6-2-3-9-14(16)17/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,16,17)
- InChI Key
- GYXVRBGYGCHMPL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccccc1SCCCCCC(=O)O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
282.36 g/mol
Computed by RDKit
- logP
-
3.3
Computed by ALOGPS
- logS
-
-3.56
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
63.6 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.