(5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
Formula:C28H22N3O2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is not a drug-like molecule.
| MolName | (5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione |
| MolecularFormula | C28H22N3O2F3S |
| Smiles | O=C(/C(/C(N1c2cc(C(F)(F)F)ccc2)=O)=C\c(cc2)cc3c2N(Cc2ccccc2)CCC3)NC1=S |
| InChI | InChI=1S/C28H22F3N3O2S/c29-28(30,31)21-9-4-10-22(16-21)34-26(36)23(25(35)32-27(34)37)15-19-11-12-24-20(14-19)8-5-13-33(24)17-18-6-2-1-3-7-18/h1-4,6-7,9-12,14-16H,5,8,13,17H2,(H,32,35,37) |
| InChIK | SUSFWEQZQALULC-UHFFFAOYSA-N |
| TotalMolweight | 521.562 |
| Molweight | 521.562 |
| MonoisotopicMass | 521.138481 |
| CLogP | 5.1581 |
| CLogS | -6.727 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 375.26 |
| Relative PSA | 0.19357 |
| PolarSurfaceArea | 84.74 |
| Druglikeness | -3.0887 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione | 2 - (5E)-5-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
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