N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
Formula:C28H18N6O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide |
| MolecularFormula | C28H18N6O4S |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1cc(c2ccccc2cc2)c2o1)=O)cc1)c1Sc1n[nH]c(-c2ccccc2)n1)=O |
| InChI | InChI=1S/C28H18N6O4S/c35-27(24-15-21-20-9-5-4-6-18(20)11-12-23(21)38-24)32-29-16-17-10-13-25(22(14-17)34(36)37)39-28-30-26(31-33-28)19-7-2-1-3-8-19/h1-16H,(H,32,35)(H,30,31,33) |
| InChIK | JPGUODKVCBINRX-UHFFFAOYSA-N |
| TotalMolweight | 534.555 |
| Molweight | 534.555 |
| MonoisotopicMass | 534.111024 |
| CLogP | 5.4561 |
| CLogS | -9.62 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 393.65 |
| Relative PSA | 0.3403 |
| PolarSurfaceArea | 167.29 |
| Druglikeness | 0.0078138 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58974 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide | 2 - N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
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