quinolin-8-yl (1E)-N-anilino-4-nitrobenzenecarboximidothioate
Formula:C22H16N4O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
quinolin-8-yl (1E)-N-anilino-4-nitrobenzenecarboximidothioate is not a drug-like molecule.
| MolName | quinolin-8-yl (1E)-N-anilino-4-nitrobenzenecarboximidothioate |
| MolecularFormula | C22H16N4O2S |
| Smiles | [O-][N+](c(cc1)ccc1/C(/Sc1cccc2cccnc12)=N\Nc1ccccc1)=O |
| InChI | InChI=1S/C22H16N4O2S/c27-26(28)19-13-11-17(12-14-19)22(25-24-18-8-2-1-3-9-18)29-20-10-4-6-16-7-5-15-23-21(16)20/h1-15,24H |
| InChIK | ZSMVCPDJQWLLMS-UHFFFAOYSA-N |
| TotalMolweight | 400.461 |
| Molweight | 400.461 |
| MonoisotopicMass | 400.099396 |
| CLogP | 5.6525 |
| CLogS | -6.648 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 301.73 |
| Relative PSA | 0.27127 |
| PolarSurfaceArea | 108.4 |
| Druglikeness | -3.056 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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