N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
Formula:C24H21N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide |
| MolecularFormula | C24H21N4O4ClS |
| Smiles | [O-][N+](c(cc1)ccc1C(N[C@H](CSCc1ccccc1)C(N/N=C\c(cc1)ccc1Cl)=O)=O)=O |
| InChI | InChI=1S/C24H21ClN4O4S/c25-20-10-6-17(7-11-20)14-26-28-24(31)22(16-34-15-18-4-2-1-3-5-18)27-23(30)19-8-12-21(13-9-19)29(32)33/h1-14,22H,15-16H2,(H,27,30)(H,28,31)/t22-/m1/s1 |
| InChIK | PXZINCHGOOMIFG-JOCHJYFZSA-N |
| TotalMolweight | 496.974 |
| Molweight | 496.974 |
| MonoisotopicMass | 496.097203 |
| CLogP | 3.9624 |
| CLogS | -7.018 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 372.56 |
| Relative PSA | 0.29101 |
| PolarSurfaceArea | 141.68 |
| Druglikeness | 1.8455 |
| 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 | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide | 2 - N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
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