2-anilino-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
Formula:C21H17N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-anilino-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-anilino-N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide |
| MolecularFormula | C21H17N4O3ClS |
| Smiles | [O-][N+](c(cc(/C=N\NC(CNc1ccccc1)=O)cc1)c1Sc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C21H17ClN4O3S/c22-16-7-9-18(10-8-16)30-20-11-6-15(12-19(20)26(28)29)13-24-25-21(27)14-23-17-4-2-1-3-5-17/h1-13,23H,14H2,(H,25,27) |
| InChIK | PPUTTYGJWPCBLI-UHFFFAOYSA-N |
| TotalMolweight | 440.91 |
| Molweight | 440.91 |
| MonoisotopicMass | 440.070988 |
| CLogP | 3.999 |
| CLogS | -6.525 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 328.55 |
| Relative PSA | 0.29031 |
| PolarSurfaceArea | 124.61 |
| Druglikeness | 0.15124 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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