[4-[(Z)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C27H32N6O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[(Z)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate is not a drug-like molecule.
| MolName | [4-[(Z)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C27H32N6O3S |
| Smiles | O=S(c1ccccc1)(Oc1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)c2)cc1)=O |
| InChI | InChI=1S/C27H32N6O3S/c34-37(35,24-10-4-1-5-11-24)36-23-14-12-22(13-15-23)21-28-31-25-20-26(32-16-6-2-7-17-32)30-27(29-25)33-18-8-3-9-19-33/h1,4-5,10-15,20-21H,2-3,6-9,16-19H2,(H,29,30,31) |
| InChIK | WBJGFEHNPWBCPX-UHFFFAOYSA-N |
| TotalMolweight | 520.656 |
| Molweight | 520.656 |
| MonoisotopicMass | 520.225659 |
| CLogP | 6.8949 |
| CLogS | -6.224 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 396.3 |
| Relative PSA | 0.22859 |
| PolarSurfaceArea | 108.4 |
| Druglikeness | -2.9042 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 9 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - [4-[(Z)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate | 2 - [4-[(Z)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
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