(E)-3-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
Formula:C21H17N4OCl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide |
| MolecularFormula | C21H17N4OCl3S |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)NC(Nc1cccc2cccnc12)=S |
| InChI | InChI=1S/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)/t19-/m0/s1 |
| InChIK | LCOIAYJMPKXARU-IBGZPJMESA-N |
| TotalMolweight | 479.818 |
| Molweight | 479.818 |
| MonoisotopicMass | 478.018862 |
| CLogP | 4.7315 |
| CLogS | -6.056 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 346.89 |
| Relative PSA | 0.24904 |
| PolarSurfaceArea | 98.14 |
| Druglikeness | -0.093821 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
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