Acetic acid 2-[(3-phenylpropyl)thio]phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000414
- Name
- Acetic acid 2-[(3-phenylpropyl)thio]phenyl ester
- Molecular Formula
- C17H18O2S
- Molecular Weight
- 286.4 g/mol
- Structure
-
- IUPAC Name
- [2-(3-phenylpropylsulfanyl)phenyl]acetate
- InChI
- InChI=1S/C17H18O2S/c1-14(18)19-16-11-5-6-12-17(16)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12H,7,10,13H2,1H3
- InChI Key
- AEONPOKEIUZARX-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccccc1SCCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
286.4 g/mol
Computed by RDKit
- logP
-
5.19
Computed by ALOGPS
- logS
-
-5.88
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
6
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.