N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
Formula:C22H14N6O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide |
| MolecularFormula | C22H14N6O4S |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1cc(c2ccccc2cc2)c2o1)=O)cc1)c1Sc1ncn[nH]1)=O |
| InChI | InChI=1S/C22H14N6O4S/c29-21(19-10-16-15-4-2-1-3-14(15)6-7-18(16)32-19)26-24-11-13-5-8-20(17(9-13)28(30)31)33-22-23-12-25-27-22/h1-12H,(H,26,29)(H,23,25,27) |
| InChIK | QDKAYUGBNINNSD-UHFFFAOYSA-N |
| TotalMolweight | 458.457 |
| Molweight | 458.457 |
| MonoisotopicMass | 458.079724 |
| CLogP | 3.8131 |
| CLogS | -7.475 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 333.89 |
| Relative PSA | 0.40121 |
| PolarSurfaceArea | 167.29 |
| Druglikeness | 0.31206 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide | 2 - N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off