2-(4-chlorophenyl)sulfanyl-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
Formula:C21H15N4OClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-(4-chlorophenyl)sulfanyl-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one is a drug-like molecule.
| MolName | 2-(4-chlorophenyl)sulfanyl-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one |
| MolecularFormula | C21H15N4OClS |
| Smiles | O=C1N(C=CC=C2)C2=NC(Sc(cc2)ccc2Cl)=C1/C=N\Nc1ccccc1 |
| InChI | InChI=1S/C21H15ClN4OS/c22-15-9-11-17(12-10-15)28-20-18(14-23-25-16-6-2-1-3-7-16)21(27)26-13-5-4-8-19(26)24-20/h1-14,25H |
| InChIK | DTLFYSSJPXHRCU-UHFFFAOYSA-N |
| TotalMolweight | 406.896 |
| Molweight | 406.896 |
| MonoisotopicMass | 406.065508 |
| CLogP | 4.9099 |
| CLogS | -5.264 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 302.09 |
| Relative PSA | 0.22695 |
| PolarSurfaceArea | 82.36 |
| Druglikeness | 5.4563 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-(4-chlorophenyl)sulfanyl-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one | 2 - 2-(4-chlorophenyl)sulfanyl-3-[(Z)-(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off