(5E)-5-[(4-chlorophenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C17H11N2O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[(4-chlorophenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.
| MolName | (5E)-5-[(4-chlorophenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C17H11N2O2ClS |
| Smiles | O=C(/C(/C(N1c2ccccc2)=O)=C\c(cc2)ccc2Cl)NC1=S |
| InChI | InChI=1S/C17H11ClN2O2S/c18-12-8-6-11(7-9-12)10-14-15(21)19-17(23)20(16(14)22)13-4-2-1-3-5-13/h1-10H,(H,19,21,23) |
| InChIK | JDIDXMIQPZADHS-UHFFFAOYSA-N |
| TotalMolweight | 342.805 |
| Molweight | 342.805 |
| MonoisotopicMass | 342.022975 |
| CLogP | 3.1219 |
| CLogS | -4.707 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 249.62 |
| Relative PSA | 0.27678 |
| PolarSurfaceArea | 81.5 |
| Druglikeness | 3.6551 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-5-[(4-chlorophenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5E)-5-[(4-chlorophenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off