4-nitro-2-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]phenolate
Formula:C14H8N3O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-nitro-2-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]phenolate |
| MolecularFormula | C14H8N3O5S |
| Smiles | [O-]c(ccc([N+]([O-])=O)c1)c1-c1ccc(/C=C(/C(N2)=O)\NC2=S)o1 |
| InChI | InChI=1S/C14H9N3O5S/c18-11-3-1-7(17(20)21)5-9(11)12-4-2-8(22-12)6-10-13(19)16-14(23)15-10/h1-6,18H,(H2,15,16,19,23)/p-1 |
| InChIK | JZRAADOHFDBTQL-UHFFFAOYSA-M |
| TotalMolweight | 330.3 |
| Molweight | 330.3 |
| MonoisotopicMass | 330.018467 |
| CLogP | -0.6776 |
| CLogS | -4.444 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 238.5 |
| Relative PSA | 0.51476 |
| PolarSurfaceArea | 155.24 |
| Druglikeness | -1.8133 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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