(5E)-1-(furan-2-ylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
Formula:C22H16N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-1-(furan-2-ylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5E)-1-(furan-2-ylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C22H16N2O4S |
| Smiles | O=C(/C(/C(N1Cc2ccco2)=O)=C\c(cc2)ccc2Sc2ccccc2)NC1=O |
| InChI | InChI=1S/C22H16N2O4S/c25-20-19(21(26)24(22(27)23-20)14-16-5-4-12-28-16)13-15-8-10-18(11-9-15)29-17-6-2-1-3-7-17/h1-13H,14H2,(H,23,25,27) |
| InChIK | XUFZMYBRDZGBLZ-UHFFFAOYSA-N |
| TotalMolweight | 404.445 |
| Molweight | 404.445 |
| MonoisotopicMass | 404.083078 |
| CLogP | 3.0881 |
| CLogS | -4.833 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 299.94 |
| Relative PSA | 0.28582 |
| PolarSurfaceArea | 104.92 |
| Druglikeness | 5.7936 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
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1 - (5E)-1-(furan-2-ylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione | 2 - (5E)-1-(furan-2-ylmethyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
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