(5Z)-1-(3-bromophenyl)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C22H13N4O5BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5Z)-1-(3-bromophenyl)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is not a drug-like molecule.
| MolName | (5Z)-1-(3-bromophenyl)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C22H13N4O5BrS |
| Smiles | [O-][N+](c(cc1)cnc1Oc1ccc(/C=C(/C(NC(N2c3cccc(Br)c3)=S)=O)\C2=O)cc1)=O |
| InChI | InChI=1S/C22H13BrN4O5S/c23-14-2-1-3-15(11-14)26-21(29)18(20(28)25-22(26)33)10-13-4-7-17(8-5-13)32-19-9-6-16(12-24-19)27(30)31/h1-12H,(H,25,28,33) |
| InChIK | RNAYAIWOKPHXQW-UHFFFAOYSA-N |
| TotalMolweight | 525.338 |
| Molweight | 525.338 |
| MonoisotopicMass | 523.979002 |
| CLogP | 3.0656 |
| CLogS | -7.292 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 345.02 |
| Relative PSA | 0.3492 |
| PolarSurfaceArea | 149.44 |
| Druglikeness | -3.235 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; thio-amide/urea |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-1-(3-bromophenyl)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5Z)-1-(3-bromophenyl)-5-[[4-(5-nitropyridin-2-yl)oxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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