(2-benzyl-4-oxo-chromen-6-yl)sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002365
- Name
- (2-benzyl-4-oxo-chromen-6-yl)sulfamate
- Molecular Formula
- C16H13NO5S
- Molecular Weight
- 331.05 g/mol
- Structure
-
- IUPAC Name
- (2-benzyl-4-oxo-chromen-6-yl)sulfamate
- InChI
- InChI=1S/C16H13NO5S/c17-23(19,20)22-12-6-7-16-14(9-12)15(18)10-13(21-16)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H2,17,19,20)
- InChI Key
- RHDYOOCVLYRNTR-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)Oc1ccc2oc(Cc3ccccc3)cc(=O)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
331.05 g/mol
Computed by RDKit
- logP
-
2.65
Computed by ALOGPS
- logS
-
-4.04
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
-
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 |
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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.