(5Z)-1-(3-fluorophenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C21H13N4O4FS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5Z)-1-(3-fluorophenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.
| MolName | (5Z)-1-(3-fluorophenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C21H13N4O4FS |
| Smiles | [O-][N+](c(cc1)ccc1-n1c(/C=C(/C(NC(N2c3cc(F)ccc3)=S)=O)\C2=O)ccc1)=O |
| InChI | InChI=1S/C21H13FN4O4S/c22-13-3-1-4-17(11-13)25-20(28)18(19(27)23-21(25)31)12-16-5-2-10-24(16)14-6-8-15(9-7-14)26(29)30/h1-12H,(H,23,27,31) |
| InChIK | CARJITBWCKHTHY-UHFFFAOYSA-N |
| TotalMolweight | 436.422 |
| Molweight | 436.422 |
| MonoisotopicMass | 436.064154 |
| CLogP | 1.934 |
| CLogS | -7.082 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 313.18 |
| Relative PSA | 0.33968 |
| PolarSurfaceArea | 132.25 |
| Druglikeness | -2.5033 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; thio-amide/urea |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-1-(3-fluorophenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5Z)-1-(3-fluorophenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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