S-propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enethioate
Inhibitor information
- CovInDB Inhibitor
- CI008169
- Name
- S-propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enethioate
- Molecular Formula
- C12H14O3S
- Molecular Weight
- 238.0663653 g/mol
- Structure
-
- IUPAC Name
- S-propyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enethioate
- InChI
- InChI=1S/C12H14O3S/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h3-6,8,13-14H,2,7H2,1H3/b6-4+
- InChI Key
- AREKLEPKFWPMCX-GQCTYLIASA-N
- Canonical SMILES
- CCCSC(=O)/C=C/c1ccc(O)c(O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
238.0663653 g/mol
Computed by RDKit
- logP
-
3.04
Computed by ALOGPS
- logS
-
-3.06
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
57.53 Å2
Computed by RDKit
3D Structure
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.