(3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]thiolan-2-one
Formula:C12H11NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]thiolan-2-one is a drug-like molecule.
| MolName | (3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]thiolan-2-one |
| MolecularFormula | C12H11NO3S |
| Smiles | Nc1c(/C=C(\CCS2)/C2=O)cc2OCOc2c1 |
| InChI | InChI=1S/C12H11NO3S/c13-9-5-11-10(15-6-16-11)4-8(9)3-7-1-2-17-12(7)14/h3-5H,1-2,6,13H2 |
| InChIK | STVWXYPLBXHVJW-UHFFFAOYSA-N |
| TotalMolweight | 249.289 |
| Molweight | 249.289 |
| MonoisotopicMass | 249.045964 |
| CLogP | 1.4753 |
| CLogS | -3.008 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 176.01 |
| Relative PSA | 0.37384 |
| PolarSurfaceArea | 86.85 |
| Druglikeness | -0.67599 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]thiolan-2-one | 2 - (3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]thiolan-2-one
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