N-[(1S)-2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
Formula:C22H16N6O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(1S)-2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is not a drug-like molecule.
| MolName | N-[(1S)-2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide |
| MolecularFormula | C22H16N6O5S |
| Smiles | [O-][N+](c1ccc(/C=N\NC([C@H](C(c2c3cccc2)=NNC3=O)NC(c2ccccc2)=O)=O)s1)=O |
| InChI | InChI=1S/C22H16N6O5S/c29-20(13-6-2-1-3-7-13)24-19(18-15-8-4-5-9-16(15)21(30)27-25-18)22(31)26-23-12-14-10-11-17(34-14)28(32)33/h1-12,19H,(H,24,29)(H,26,31)(H,27,30)/t19-/m0/s1 |
| InChIK | XJCWFBSZZAXUOH-IBGZPJMESA-N |
| TotalMolweight | 476.472 |
| Molweight | 476.472 |
| MonoisotopicMass | 476.090289 |
| CLogP | 2.2677 |
| CLogS | -6.497 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 346.75 |
| Relative PSA | 0.4248 |
| PolarSurfaceArea | 186.08 |
| Druglikeness | 2.9005 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(1S)-2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide | 2 - N-[(1S)-2-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
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