[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] 4-nitrobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007708
- Name
- [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] 4-nitrobenzoate
- Molecular Formula
- C16H12N4O6S
- Molecular Weight
- 388.0477551 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] 4-nitrobenzoate
- InChI
- InChI=1S/C16H12N4O6S/c17-14-10-15(18-19(14)27(24,25)13-4-2-1-3-5-13)26-16(21)11-6-8-12(9-7-11)20(22)23/h1-10H,17H2
- InChI Key
- NMDCRAHJQAEAAD-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)nn1S(=O)(=O)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
388.0477551 g/mol
Computed by RDKit
- logP
-
2.57
Computed by ALOGPS
- logS
-
-4.06
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
147.42 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.