3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C18H14N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C18H14N4O5S |
| Smiles | [O-][N+](c1c(/C=N\N(C=Nc2c3c(CCCC4)c4s2)C3=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C18H14N4O5S/c23-18-16-11-3-1-2-4-15(11)28-17(16)19-8-21(18)20-7-10-5-13-14(27-9-26-13)6-12(10)22(24)25/h5-8H,1-4,9H2 |
| InChIK | LSQCIFVIGULTLZ-UHFFFAOYSA-N |
| TotalMolweight | 398.398 |
| Molweight | 398.398 |
| MonoisotopicMass | 398.068491 |
| CLogP | 2.8748 |
| CLogS | -6.222 |
| H Acceptors | 9 |
| TotalSurfaceArea | 278.5 |
| Relative PSA | 0.39637 |
| PolarSurfaceArea | 137.55 |
| Druglikeness | -3.8564 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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