3-nitro-N-[(Z)-(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
Formula:C22H15N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-N-[(Z)-(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 3-nitro-N-[(Z)-(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide |
| MolecularFormula | C22H15N5O4S |
| Smiles | [O-][N+](c1cccc(C(N/N=C\C(C(N(C=CC=C2)C2=N2)=O)=C2Sc2ccccc2)=O)c1)=O |
| InChI | InChI=1S/C22H15N5O4S/c28-20(15-7-6-8-16(13-15)27(30)31)25-23-14-18-21(32-17-9-2-1-3-10-17)24-19-11-4-5-12-26(19)22(18)29/h1-14H,(H,25,28) |
| InChIK | UZISBTABUQRDDK-UHFFFAOYSA-N |
| TotalMolweight | 445.458 |
| Molweight | 445.458 |
| MonoisotopicMass | 445.084475 |
| CLogP | 1.684 |
| CLogS | -5.56 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 328.09 |
| Relative PSA | 0.34143 |
| PolarSurfaceArea | 145.25 |
| Druglikeness | 1.6718 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-nitro-N-[(Z)-(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide | 2 - 3-nitro-N-[(Z)-(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
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