N-[(Z)-2-(3H-benzo[e]benzimidazol-2-ylsulfanyl)ethylideneamino]-2,4-dinitroaniline
Formula:C19H14N6O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-2-(3H-benzo[e]benzimidazol-2-ylsulfanyl)ethylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-2-(3H-benzo[e]benzimidazol-2-ylsulfanyl)ethylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C19H14N6O4S |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\CSc1nc(c2ccccc2cc2)c2[nH]1)=O |
| InChI | InChI=1S/C19H14N6O4S/c26-24(27)13-6-8-15(17(11-13)25(28)29)23-20-9-10-30-19-21-16-7-5-12-3-1-2-4-14(12)18(16)22-19/h1-9,11,23H,10H2,(H,21,22) |
| InChIK | LYRYWUHIIZEGNS-UHFFFAOYSA-N |
| TotalMolweight | 422.424 |
| Molweight | 422.424 |
| MonoisotopicMass | 422.079724 |
| CLogP | 3.7653 |
| CLogS | -6.119 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 305.36 |
| Relative PSA | 0.41348 |
| PolarSurfaceArea | 170.01 |
| Druglikeness | -2.4986 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-2-(3H-benzo[e]benzimidazol-2-ylsulfanyl)ethylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-2-(3H-benzo[e]benzimidazol-2-ylsulfanyl)ethylideneamino]-2,4-dinitroaniline
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