(E)-3-(4-chlorophenyl)-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide
Formula:C22H17N2OClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-(4-chlorophenyl)-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide |
| MolecularFormula | C22H17N2OClS |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(Nc1ccc(CC2)c3c2cccc13)=S |
| InChI | InChI=1S/C22H17ClN2OS/c23-17-10-4-14(5-11-17)6-13-20(26)25-22(27)24-19-12-9-16-8-7-15-2-1-3-18(19)21(15)16/h1-6,9-13H,7-8H2,(H2,24,25,26,27) |
| InChIK | ABLXFUWPPABXNG-UHFFFAOYSA-N |
| TotalMolweight | 392.909 |
| Molweight | 392.909 |
| MonoisotopicMass | 392.07501 |
| CLogP | 5.5919 |
| CLogS | -6.937 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 296.94 |
| Relative PSA | 0.2154 |
| PolarSurfaceArea | 73.22 |
| Druglikeness | -1.5735 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-(4-chlorophenyl)-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide | 2 - (E)-3-(4-chlorophenyl)-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide
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