[(Z)-[2-[(4-chlorophenyl)methylsulfanyl]quinolin-3-yl]methylideneamino] 3-(trifluoromethyl)benzoate
Formula:C25H16N2O2ClF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[2-[(4-chlorophenyl)methylsulfanyl]quinolin-3-yl]methylideneamino] 3-(trifluoromethyl)benzoate is not a drug-like molecule.
| MolName | [(Z)-[2-[(4-chlorophenyl)methylsulfanyl]quinolin-3-yl]methylideneamino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C25H16N2O2ClF3S |
| Smiles | O=C(c1cc(C(F)(F)F)ccc1)O/N=C\c1cc2ccccc2nc1SCc(cc1)ccc1Cl |
| InChI | InChI=1S/C25H16ClF3N2O2S/c26-21-10-8-16(9-11-21)15-34-23-19(12-17-4-1-2-7-22(17)31-23)14-30-33-24(32)18-5-3-6-20(13-18)25(27,28)29/h1-14H,15H2 |
| InChIK | PLHYBIXJGPLNKZ-UHFFFAOYSA-N |
| TotalMolweight | 500.927 |
| Molweight | 500.927 |
| MonoisotopicMass | 500.057309 |
| CLogP | 7.7472 |
| CLogS | -8.183 |
| H Acceptors | 4 |
| TotalSurfaceArea | 354.78 |
| Relative PSA | 0.1776 |
| PolarSurfaceArea | 76.85 |
| Druglikeness | -9.8546 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(Z)-[2-[(4-chlorophenyl)methylsulfanyl]quinolin-3-yl]methylideneamino] 3-(trifluoromethyl)benzoate | 2 - [(Z)-[2-[(4-chlorophenyl)methylsulfanyl]quinolin-3-yl]methylideneamino] 3-(trifluoromethyl)benzoate
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