Sulforaphane
Inhibitor information
- CovInDB Inhibitor
- CI000013
- Name
- Sulforaphane
- Molecular Formula
- C6H11NOS2
- Molecular Weight
- 177.3 g/mol
- Structure
-
- IUPAC Name
- 1-isothiocyanato-4-methylsulfinyl-butane
- InChI
- InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
- InChI Key
- SUVMJBTUFCVSAD-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)CCCCN=C=S
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
177.3 g/mol
Computed by RDKit
- logP
-
1.24
Computed by ALOGPS
- logS
-
-1.84
Computed by ALOGPS
- Heavy Atom Count
-
10
Computed by RDKit
- Ring Count
-
0
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
29.43 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.