4-[[4-chloro-2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
Formula:C25H22N5O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[4-chloro-2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 4-[[4-chloro-2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C25H22N5O5ClS |
| Smiles | N#Cc1ccc(COc(cc2)c(/C=N\Nc(ccc(S(N3CCCC3)(=O)=O)c3)c3[N+]([O-])=O)cc2Cl)cc1 |
| InChI | InChI=1S/C25H22ClN5O5S/c26-21-7-10-25(36-17-19-5-3-18(15-27)4-6-19)20(13-21)16-28-29-23-9-8-22(14-24(23)31(32)33)37(34,35)30-11-1-2-12-30/h3-10,13-14,16,29H,1-2,11-12,17H2 |
| InChIK | PWPZYCLDKQHAIE-UHFFFAOYSA-N |
| TotalMolweight | 539.999 |
| Molweight | 539.999 |
| MonoisotopicMass | 539.103017 |
| CLogP | 5.5738 |
| CLogS | -6.284 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 393.98 |
| Relative PSA | 0.27687 |
| PolarSurfaceArea | 148.99 |
| Druglikeness | -11.819 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56757 |
| 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 | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[4-chloro-2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile | 2 - 4-[[4-chloro-2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
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