(2-tert-butyl-4-oxo-chromen-6-yl)sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002373
- Name
- (2-tert-butyl-4-oxo-chromen-6-yl)sulfamate
- Molecular Formula
- C13H15NO5S
- Molecular Weight
- 297.07 g/mol
- Structure
-
- IUPAC Name
- (2-tert-butyl-4-oxo-chromen-6-yl)sulfamate
- InChI
- InChI=1S/C13H15NO5S/c1-13(2,3)12-7-10(15)9-6-8(19-20(14,16)17)4-5-11(9)18-12/h4-7H,1-3H3,(H2,14,16,17)
- InChI Key
- PGFMBHKYSULPEO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
297.07 g/mol
Computed by RDKit
- logP
-
2.59
Computed by ALOGPS
- logS
-
-3.41
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
99.6 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.