N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Formula:C25H22N4O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide |
| MolecularFormula | C25H22N4O3S2 |
| Smiles | Oc1cccc(/C=N\NC(CSC(N2c3ccccc3)=Nc(sc3c4CCCC3)c4C2=O)=O)c1 |
| InChI | InChI=1S/C25H22N4O3S2/c30-18-10-6-7-16(13-18)14-26-28-21(31)15-33-25-27-23-22(19-11-4-5-12-20(19)34-23)24(32)29(25)17-8-2-1-3-9-17/h1-3,6-10,13-14,30H,4-5,11-12,15H2,(H,28,31) |
| InChIK | JILHOSFABVCHAE-UHFFFAOYSA-N |
| TotalMolweight | 490.607 |
| Molweight | 490.607 |
| MonoisotopicMass | 490.113331 |
| CLogP | 5.0778 |
| CLogS | -7.081 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 359.35 |
| Relative PSA | 0.32019 |
| PolarSurfaceArea | 147.9 |
| Druglikeness | 2.4554 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide | 2 - N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
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