[2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C26H31N7O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate is not a drug-like molecule.
| MolName | [2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C26H31N7O3S |
| Smiles | O=S(c1ccccc1)(Oc1c(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cccc1)=O |
| InChI | InChI=1S/C26H31N7O3S/c34-37(35,22-13-4-1-5-14-22)36-23-15-7-6-12-21(23)20-27-31-24-28-25(32-16-8-2-9-17-32)30-26(29-24)33-18-10-3-11-19-33/h1,4-7,12-15,20H,2-3,8-11,16-19H2,(H,28,29,30,31) |
| InChIK | VWKHZVGIOBDRAX-UHFFFAOYSA-N |
| TotalMolweight | 521.644 |
| Molweight | 521.644 |
| MonoisotopicMass | 521.220908 |
| CLogP | 6.8074 |
| CLogS | -6.093 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 395.06 |
| Relative PSA | 0.25707 |
| PolarSurfaceArea | 121.29 |
| Druglikeness | -2.8678 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 13 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - [2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
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