2-[(E)-2-[5-(4-chlorophenyl)sulfanylfuran-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
Formula:C16H10N3O5ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-[5-(4-chlorophenyl)sulfanylfuran-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 2-[(E)-2-[5-(4-chlorophenyl)sulfanylfuran-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one |
| MolecularFormula | C16H10N3O5ClS |
| Smiles | [O-][N+](C(C(NC(/C=C/c(o1)ccc1Sc(cc1)ccc1Cl)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C16H10ClN3O5S/c17-9-1-5-11(6-2-9)26-13-8-4-10(25-13)3-7-12-18-15(21)14(20(23)24)16(22)19-12/h1-8H,(H2,18,19,21,22) |
| InChIK | FONJVHYKFZGSOO-UHFFFAOYSA-N |
| TotalMolweight | 391.79 |
| Molweight | 391.79 |
| MonoisotopicMass | 391.002969 |
| CLogP | 1.6327 |
| CLogS | -5.985 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 273.74 |
| Relative PSA | 0.40597 |
| PolarSurfaceArea | 145.95 |
| Druglikeness | -0.9328 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-[5-(4-chlorophenyl)sulfanylfuran-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one | 2 - 2-[(E)-2-[5-(4-chlorophenyl)sulfanylfuran-2-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
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