3-[(Z)-(phenylhydrazinylidene)methyl]-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
Formula:C21H16N4OS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
3-[(Z)-(phenylhydrazinylidene)methyl]-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(phenylhydrazinylidene)methyl]-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one |
| MolecularFormula | C21H16N4OS |
| Smiles | O=C1N(C=CC=C2)C2=NC(Sc2ccccc2)=C1/C=N\Nc1ccccc1 |
| InChI | InChI=1S/C21H16N4OS/c26-21-18(15-22-24-16-9-3-1-4-10-16)20(27-17-11-5-2-6-12-17)23-19-13-7-8-14-25(19)21/h1-15,24H |
| InChIK | YKJANOZZVSPJHY-UHFFFAOYSA-N |
| TotalMolweight | 372.451 |
| Molweight | 372.451 |
| MonoisotopicMass | 372.104481 |
| CLogP | 4.3039 |
| CLogS | -4.528 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 286.67 |
| Relative PSA | 0.23916 |
| PolarSurfaceArea | 82.36 |
| Druglikeness | 5.4167 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; imine/hydrazone of aldehyde |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[(Z)-(phenylhydrazinylidene)methyl]-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one | 2 - 3-[(Z)-(phenylhydrazinylidene)methyl]-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
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