(4-oxo-2-phenyl-thiochromen-6-yl)sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002375
- Name
- (4-oxo-2-phenyl-thiochromen-6-yl)sulfamate
- Molecular Formula
- C15H11NO4S2
- Molecular Weight
- 333.01 g/mol
- Structure
-
- IUPAC Name
- (4-oxo-2-phenyl-thiochromen-6-yl)sulfamate
- InChI
- InChI=1S/C15H11NO4S2/c16-22(18,19)20-11-6-7-14-12(8-11)13(17)9-15(21-14)10-4-2-1-3-5-10/h1-9H,(H2,16,18,19)
- InChI Key
- WWAAHOKRAQBFLU-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)Oc1ccc2sc(-c3ccccc3)cc(=O)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
333.01 g/mol
Computed by RDKit
- logP
-
3.02
Computed by ALOGPS
- logS
-
-4.07
Computed by ALOGPS
- Heavy Atom Count
-
22
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
-
86.46 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.