(4-oxo-2-propyl-chromen-6-yl)sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002364
- Name
- (4-oxo-2-propyl-chromen-6-yl)sulfamate
- Molecular Formula
- C12H13NO5S
- Molecular Weight
- 283.05 g/mol
- Structure
-
- IUPAC Name
- (4-oxo-2-propyl-chromen-6-yl)sulfamate
- InChI
- InChI=1S/C12H13NO5S/c1-2-3-8-7-11(14)10-6-9(18-19(13,15)16)4-5-12(10)17-8/h4-7H,2-3H2,1H3,(H2,13,15,16)
- InChI Key
- FMQZZOIPCSCGMG-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
283.05 g/mol
Computed by RDKit
- logP
-
2.26
Computed by ALOGPS
- logS
-
-2.96
Computed by ALOGPS
- Heavy Atom Count
-
19
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
-
4
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 |
|---|
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.