[2-(1,1-dimethylnonyl)-4-oxo-chromen-6-yl]sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002359
- Name
- [2-(1,1-dimethylnonyl)-4-oxo-chromen-6-yl]sulfamate
- Molecular Formula
- C20H29NO5S
- Molecular Weight
- 395.18 g/mol
- Structure
-
- IUPAC Name
- [2-(1,1-dimethylnonyl)-4-oxo-chromen-6-yl]sulfamate
- InChI
- InChI=1S/C20H29NO5S/c1-4-5-6-7-8-9-12-20(2,3)19-14-17(22)16-13-15(26-27(21,23)24)10-11-18(16)25-19/h10-11,13-14H,4-9,12H2,1-3H3,(H2,21,23,24)
- InChI Key
- QAODZTQRCAJRMJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
395.18 g/mol
Computed by RDKit
- logP
-
5
Computed by ALOGPS
- logS
-
-5.87
Computed by ALOGPS
- Heavy Atom Count
-
27
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
-
10
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.