N-[(Z)-[5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-2-nitrobenzamide
Formula:C26H18N6O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-2-nitrobenzamide is not a drug-like molecule.
| MolName | N-[(Z)-[5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-2-nitrobenzamide |
| MolecularFormula | C26H18N6O4S |
| Smiles | [O-][N+](c(cccc1)c1C(N/N=C\c(o1)ccc1Sc1nnc(-c2ccccc2)n1-c1ccccc1)=O)=O |
| InChI | InChI=1S/C26H18N6O4S/c33-25(21-13-7-8-14-22(21)32(34)35)29-27-17-20-15-16-23(36-20)37-26-30-28-24(18-9-3-1-4-10-18)31(26)19-11-5-2-6-12-19/h1-17H,(H,29,33) |
| InChIK | NPGJYUZHGUQRGH-UHFFFAOYSA-N |
| TotalMolweight | 510.533 |
| Molweight | 510.533 |
| MonoisotopicMass | 510.111024 |
| CLogP | 4.5046 |
| CLogS | -9.565 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 383.84 |
| Relative PSA | 0.33045 |
| PolarSurfaceArea | 156.43 |
| Druglikeness | 2.2096 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-2-nitrobenzamide | 2 - N-[(Z)-[5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-2-nitrobenzamide
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