4-[(Z)-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
Formula:C26H21N4O4S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoate is not a drug-like molecule.
| MolName | 4-[(Z)-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C26H21N4O4S2 |
| Smiles | [O-]C(c1ccc(/C=N\NC(CSC(N2c3ccccc3)=Nc(sc3c4CCCC3)c4C2=O)=O)cc1)=O |
| InChI | InChI=1S/C26H22N4O4S2/c31-21(29-27-14-16-10-12-17(13-11-16)25(33)34)15-35-26-28-23-22(19-8-4-5-9-20(19)36-23)24(32)30(26)18-6-2-1-3-7-18/h1-3,6-7,10-14H,4-5,8-9,15H2,(H,29,31)(H,33,34)/p-1 |
| InChIK | LPHZEKQQCNOOLY-UHFFFAOYSA-M |
| TotalMolweight | 517.609 |
| Molweight | 517.609 |
| MonoisotopicMass | 517.100421 |
| CLogP | 2.8326 |
| CLogS | -7.39 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 378.28 |
| Relative PSA | 0.34176 |
| PolarSurfaceArea | 167.8 |
| Druglikeness | 2.5116 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoate | 2 - 4-[(Z)-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
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