N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-2-nitrobenzamide
Formula:C20H16N4O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-2-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-2-nitrobenzamide |
| MolecularFormula | C20H16N4O5S |
| Smiles | [O-][N+](c(cccc1)c1C(N/N=C\c(o1)ccc1SCC(Nc1ccccc1)=O)=O)=O |
| InChI | InChI=1S/C20H16N4O5S/c25-18(22-14-6-2-1-3-7-14)13-30-19-11-10-15(29-19)12-21-23-20(26)16-8-4-5-9-17(16)24(27)28/h1-12H,13H2,(H,22,25)(H,23,26) |
| InChIK | LKIBNQFUDWYMMD-UHFFFAOYSA-N |
| TotalMolweight | 424.436 |
| Molweight | 424.436 |
| MonoisotopicMass | 424.084141 |
| CLogP | 2.9264 |
| CLogS | -5.68 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 320.57 |
| Relative PSA | 0.38223 |
| PolarSurfaceArea | 154.82 |
| Druglikeness | 2.1825 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-2-nitrobenzamide | 2 - N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-2-nitrobenzamide
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