4-(benzylsulfanylmethyl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzamide
Formula:C22H18N3O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(benzylsulfanylmethyl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-(benzylsulfanylmethyl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzamide |
| MolecularFormula | C22H18N3O3ClS |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(c2ccc(CSCc3ccccc3)cc2)=O)c1Cl)=O |
| InChI | InChI=1S/C22H18ClN3O3S/c23-21-11-10-20(26(28)29)12-19(21)13-24-25-22(27)18-8-6-17(7-9-18)15-30-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,25,27) |
| InChIK | PIQJJXVRNJNQCD-UHFFFAOYSA-N |
| TotalMolweight | 439.922 |
| Molweight | 439.922 |
| MonoisotopicMass | 439.075739 |
| CLogP | 4.8242 |
| CLogS | -7.59 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 330.85 |
| Relative PSA | 0.25365 |
| PolarSurfaceArea | 112.58 |
| Druglikeness | -0.52344 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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