(2-cyclododecyl-4-oxo-chromen-6-yl)sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002370
- Name
- (2-cyclododecyl-4-oxo-chromen-6-yl)sulfamate
- Molecular Formula
- C21H29NO5S
- Molecular Weight
- 407.18 g/mol
- Structure
-
- IUPAC Name
- (2-cyclododecyl-4-oxo-chromen-6-yl)sulfamate
- InChI
- InChI=1S/C21H29NO5S/c22-28(24,25)27-17-12-13-20-18(14-17)19(23)15-21(26-20)16-10-8-6-4-2-1-3-5-7-9-11-16/h12-16H,1-11H2,(H2,22,24,25)
- InChI Key
- AAGRTSQWFMWIDF-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)Oc1ccc2oc(C3CCCCCCCCCCC3)cc(=O)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
407.18 g/mol
Computed by RDKit
- logP
-
4.97
Computed by ALOGPS
- logS
-
-6.19
Computed by ALOGPS
- Heavy Atom Count
-
28
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.