[4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Formula:C25H22N4O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C25H22N4O7S |
| Smiles | [O-][N+](c1cccc(C(Oc2ccc(/C=N\NC(c3cccc(S(N4CCCC4)(=O)=O)c3)=O)cc2)=O)c1)=O |
| InChI | InChI=1S/C25H22N4O7S/c30-24(19-5-4-8-23(16-19)37(34,35)28-13-1-2-14-28)27-26-17-18-9-11-22(12-10-18)36-25(31)20-6-3-7-21(15-20)29(32)33/h3-12,15-17H,1-2,13-14H2,(H,27,30) |
| InChIK | JJBOJAKWBHPMET-UHFFFAOYSA-N |
| TotalMolweight | 522.537 |
| Molweight | 522.537 |
| MonoisotopicMass | 522.120921 |
| CLogP | 3.5753 |
| CLogS | -5.476 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 378.59 |
| Relative PSA | 0.32119 |
| PolarSurfaceArea | 159.34 |
| Druglikeness | -3.7212 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59459 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off