N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
Formula:C30H20N6O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is not a drug-like molecule.
| MolName | N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide |
| MolecularFormula | C30H20N6O4S |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1ccc(CN(c2cccc3cccc4c23)C4=O)cc1)=O)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C30H20N6O4S/c37-28(34-33-17-20-10-13-26(25(16-20)36(39)40)41-30-31-14-3-15-32-30)22-11-8-19(9-12-22)18-35-24-7-2-5-21-4-1-6-23(27(21)24)29(35)38/h1-17H,18H2,(H,34,37) |
| InChIK | YWFDJIOUPNJEGQ-UHFFFAOYSA-N |
| TotalMolweight | 560.593 |
| Molweight | 560.593 |
| MonoisotopicMass | 560.126674 |
| CLogP | 4.8712 |
| CLogS | -8.063 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 408.1 |
| Relative PSA | 0.30005 |
| PolarSurfaceArea | 158.67 |
| Druglikeness | 1.4437 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56098 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide | 2 - N-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
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