(5Z)-1-butyl-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C21H27N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(5Z)-1-butyl-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is a drug-like molecule.
| MolName | (5Z)-1-butyl-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
| MolecularFormula | C21H27N3O2S |
| Smiles | CCCCN(CC1)c2c1cc(/C=C(/C(NC(N1CCCC)=S)=O)\C1=O)cc2 |
| InChI | InChI=1S/C21H27N3O2S/c1-3-5-10-23-12-9-16-13-15(7-8-18(16)23)14-17-19(25)22-21(27)24(20(17)26)11-6-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,22,25,27) |
| InChIK | ZTOWDRLYCRYRLD-UHFFFAOYSA-N |
| TotalMolweight | 385.53 |
| Molweight | 385.53 |
| MonoisotopicMass | 385.182397 |
| CLogP | 3.6847 |
| CLogS | -4.191 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 305.84 |
| Relative PSA | 0.23751 |
| PolarSurfaceArea | 84.74 |
| Druglikeness | 3.5685 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-1-butyl-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione | 2 - (5Z)-1-butyl-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
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