[2-(1-adamantyl)-4-oxo-thiochromen-6-yl]sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002369
- Name
- [2-(1-adamantyl)-4-oxo-thiochromen-6-yl]sulfamate
- Molecular Formula
- C19H21NO4S2
- Molecular Weight
- 391.09 g/mol
- Structure
-
- IUPAC Name
- [2-(1-adamantyl)-4-oxo-thiochromen-6-yl]sulfamate
- InChI
- InChI=1S/C19H21NO4S2/c20-26(22,23)24-14-1-2-17-15(6-14)16(21)7-18(25-17)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10H2,(H2,20,22,23)
- InChI Key
- MMOYUOZEYZMXCN-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)Oc1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
391.09 g/mol
Computed by RDKit
- logP
-
3.95
Computed by ALOGPS
- logS
-
-5.49
Computed by ALOGPS
- Heavy Atom Count
-
26
Computed by RDKit
- Ring Count
-
6
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.