(5Z)-1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C17H11N2O3BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5Z)-1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.
| MolName | (5Z)-1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C17H11N2O3BrS |
| Smiles | Oc1ccc(/C=C(/C(NC(N2c(cc3)ccc3Br)=S)=O)\C2=O)cc1 |
| InChI | InChI=1S/C17H11BrN2O3S/c18-11-3-5-12(6-4-11)20-16(23)14(15(22)19-17(20)24)9-10-1-7-13(21)8-2-10/h1-9,21H,(H,19,22,24) |
| InChIK | ZRLMZKFWWJBEPH-UHFFFAOYSA-N |
| TotalMolweight | 403.255 |
| Molweight | 403.255 |
| MonoisotopicMass | 401.967374 |
| CLogP | 2.8954 |
| CLogS | -4.509 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 259.18 |
| Relative PSA | 0.31712 |
| PolarSurfaceArea | 101.73 |
| Druglikeness | 1.8233 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
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1 - (5Z)-1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5Z)-1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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