(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-sulfanylideneisoquinolin-3-one
Formula:C17H11NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-sulfanylideneisoquinolin-3-one is a drug-like molecule.
| MolName | (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-sulfanylideneisoquinolin-3-one |
| MolecularFormula | C17H11NO3S |
| Smiles | O=C(/C(/c1c2cccc1)=C\c(cc1)cc3c1OCO3)NC2=S |
| InChI | InChI=1S/C17H11NO3S/c19-16-13(11-3-1-2-4-12(11)17(22)18-16)7-10-5-6-14-15(8-10)21-9-20-14/h1-8H,9H2,(H,18,19,22) |
| InChIK | PAOMSRWXFCUASX-UHFFFAOYSA-N |
| TotalMolweight | 309.344 |
| Molweight | 309.344 |
| MonoisotopicMass | 309.045964 |
| CLogP | 2.6678 |
| CLogS | -3.955 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 226.41 |
| Relative PSA | 0.32022 |
| PolarSurfaceArea | 79.65 |
| Druglikeness | 2.9373 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| StereoCon |
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