(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C17H9N2O3Cl2FS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.
| MolName | (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C17H9N2O3Cl2FS |
| Smiles | Oc(c(Cl)cc(/C=C(/C(NC(N1c(cc2)ccc2F)=S)=O)\C1=O)c1)c1Cl |
| InChI | InChI=1S/C17H9Cl2FN2O3S/c18-12-6-8(7-13(19)14(12)23)5-11-15(24)21-17(26)22(16(11)25)10-3-1-9(20)2-4-10/h1-7,23H,(H,21,24,26) |
| InChIK | QVRJNVCMDPWLRR-UHFFFAOYSA-N |
| TotalMolweight | 411.239 |
| Molweight | 411.239 |
| MonoisotopicMass | 409.969495 |
| CLogP | 3.483 |
| CLogS | -5.461 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 277.74 |
| Relative PSA | 0.29592 |
| PolarSurfaceArea | 101.73 |
| Druglikeness | 2.3324 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
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