Acetic acid 2-(3-propoxy-propylsulfanyl)-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000423
- Name
- Acetic acid 2-(3-propoxy-propylsulfanyl)-phenyl ester
- Molecular Formula
- C14H20O3S
- Molecular Weight
- 268.37 g/mol
- Structure
-
- IUPAC Name
- [2-(3-propoxypropylsulfanyl)phenyl]acetate
- InChI
- InChI=1S/C14H20O3S/c1-3-9-16-10-6-11-18-14-8-5-4-7-13(14)17-12(2)15/h4-5,7-8H,3,6,9-11H2,1-2H3
- InChI Key
- XIWCMVDABXHJFH-UHFFFAOYSA-N
- Canonical SMILES
- CCCOCCCSc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
268.37 g/mol
Computed by RDKit
- logP
-
4.3
Computed by ALOGPS
- logS
-
-4.49
Computed by ALOGPS
- Heavy Atom Count
-
18
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
-
35.53 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.