3-[(E)-2-phenylethenyl]sulfanyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]propanamide
Formula:C23H21N2OF3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-phenylethenyl]sulfanyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]propanamide is not a drug-like molecule.
| MolName | 3-[(E)-2-phenylethenyl]sulfanyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]propanamide |
| MolecularFormula | C23H21N2OF3S2 |
| Smiles | O=C(CCS/C=C/c1ccccc1)NCCSc1cc(C(F)(F)F)nc2ccccc12 |
| InChI | InChI=1S/C23H21F3N2OS2/c24-23(25,26)21-16-20(18-8-4-5-9-19(18)28-21)31-15-12-27-22(29)11-14-30-13-10-17-6-2-1-3-7-17/h1-10,13,16H,11-12,14-15H2,(H,27,29) |
| InChIK | UCNWYFMKFNVGGS-UHFFFAOYSA-N |
| TotalMolweight | 462.559 |
| Molweight | 462.559 |
| MonoisotopicMass | 462.104737 |
| CLogP | 5.3157 |
| CLogS | -6.292 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 341.57 |
| Relative PSA | 0.20625 |
| PolarSurfaceArea | 92.59 |
| Druglikeness | -5.4096 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-[(E)-2-phenylethenyl]sulfanyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]propanamide | 2 - 3-[(E)-2-phenylethenyl]sulfanyl-N-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]propanamide
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