[4-oxo-2-(2-phenylethyl)chromen-6-yl]sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002362
- Name
- [4-oxo-2-(2-phenylethyl)chromen-6-yl]sulfamate
- Molecular Formula
- C17H15NO5S
- Molecular Weight
- 345.07 g/mol
- Structure
-
- IUPAC Name
- [4-oxo-2-(2-phenylethyl)chromen-6-yl]sulfamate
- InChI
- InChI=1S/C17H15NO5S/c18-24(20,21)23-14-8-9-17-15(10-14)16(19)11-13(22-17)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H2,18,20,21)
- InChI Key
- FXTJMNQBLTUWIZ-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)Oc1ccc2oc(CCc3ccccc3)cc(=O)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
345.07 g/mol
Computed by RDKit
- logP
-
2.99
Computed by ALOGPS
- logS
-
-4.39
Computed by ALOGPS
- Heavy Atom Count
-
24
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
-
5
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.