Acetic acid 2-(5-acetoxy-pentylsulfanyl)-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000297
- Name
- Acetic acid 2-(5-acetoxy-pentylsulfanyl)-phenyl ester
- Molecular Formula
- C15H20O4S
- Molecular Weight
- 296.4 g/mol
- Structure
-
- IUPAC Name
- 5-(2-acetoxyphenyl)sulfanylpentylacetate
- InChI
- InChI=1S/C15H20O4S/c1-12(16)18-10-6-3-7-11-20-15-9-5-4-8-14(15)19-13(2)17/h4-5,8-9H,3,6-7,10-11H2,1-2H3
- InChI Key
- MXFFARYYXUHQEA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCCCCCSc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
296.4 g/mol
Computed by RDKit
- logP
-
4.08
Computed by ALOGPS
- logS
-
-4.28
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
52.6 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.