[4-oxo-2-(2,2,3,3-tetramethylcyclopropyl)chromen-6-yl]sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002372
- Name
- [4-oxo-2-(2,2,3,3-tetramethylcyclopropyl)chromen-6-yl]sulfamate
- Molecular Formula
- C16H19NO5S
- Molecular Weight
- 337.1 g/mol
- Structure
-
- IUPAC Name
- [4-oxo-2-(2,2,3,3-tetramethylcyclopropyl)chromen-6-yl]sulfamate
- InChI
- InChI=1S/C16H19NO5S/c1-15(2)14(16(15,3)4)13-8-11(18)10-7-9(22-23(17,19)20)5-6-12(10)21-13/h5-8,14H,1-4H3,(H2,17,19,20)
- InChI Key
- ARWUWUOHUNNEIL-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)C(c2cc(=O)c3cc(OS(N)(=O)=O)ccc3o2)C1(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
337.1 g/mol
Computed by RDKit
- logP
-
3.28
Computed by ALOGPS
- logS
-
-3.9
Computed by ALOGPS
- Heavy Atom Count
-
23
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
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.