3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C19H17N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C19H17N3O3S |
| Smiles | O=C(c1c(N=C2)sc3c1CCCC3)N2/N=C\c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C19H17N3O3S/c23-19-17-13-3-1-2-4-16(13)26-18(17)20-11-22(19)21-10-12-5-6-14-15(9-12)25-8-7-24-14/h5-6,9-11H,1-4,7-8H2 |
| InChIK | GRRIVICLPQRCMD-UHFFFAOYSA-N |
| TotalMolweight | 367.428 |
| Molweight | 367.428 |
| MonoisotopicMass | 367.099062 |
| CLogP | 3.6638 |
| CLogS | -5.233 |
| H Acceptors | 6 |
| TotalSurfaceArea | 268.59 |
| Relative PSA | 0.29774 |
| PolarSurfaceArea | 91.73 |
| Druglikeness | -5.8313 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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