3-[(Z)-benzylideneamino]-1-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
Formula:C16H12N4O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-[(Z)-benzylideneamino]-1-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-benzylideneamino]-1-(2-nitrophenyl)-2-sulfanylideneimidazolidin-4-one |
| MolecularFormula | C16H12N4O3S |
| Smiles | [O-][N+](c(cccc1)c1N(CC(N1/N=C\c2ccccc2)=O)C1=S)=O |
| InChI | InChI=1S/C16H12N4O3S/c21-15-11-18(13-8-4-5-9-14(13)20(22)23)16(24)19(15)17-10-12-6-2-1-3-7-12/h1-10H,11H2 |
| InChIK | OAOJAEFJROQBNR-UHFFFAOYSA-N |
| TotalMolweight | 340.362 |
| Molweight | 340.362 |
| MonoisotopicMass | 340.063011 |
| CLogP | 1.9823 |
| CLogS | -4.38 |
| H Acceptors | 7 |
| TotalSurfaceArea | 252.77 |
| Relative PSA | 0.35633 |
| PolarSurfaceArea | 113.82 |
| Druglikeness | -0.3455 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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