N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
Formula:C22H21N5O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is a drug-like molecule.
| MolName | N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide |
| MolecularFormula | C22H21N5O5S2 |
| Smiles | [O-][N+](c(cc(/C=N\NC(c(cccc1)c1NS(c1cccs1)(=O)=O)=O)cc1)c1N1CCCC1)=O |
| InChI | InChI=1S/C22H21N5O5S2/c28-22(17-6-1-2-7-18(17)25-34(31,32)21-8-5-13-33-21)24-23-15-16-9-10-19(20(14-16)27(29)30)26-11-3-4-12-26/h1-2,5-10,13-15,25H,3-4,11-12H2,(H,24,28) |
| InChIK | LPVDNHOAAROYCO-UHFFFAOYSA-N |
| TotalMolweight | 499.571 |
| Molweight | 499.571 |
| MonoisotopicMass | 499.09841 |
| CLogP | 3.0592 |
| CLogS | -6.153 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 358.24 |
| Relative PSA | 0.36395 |
| PolarSurfaceArea | 173.31 |
| Druglikeness | -0.068806 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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