2-[4-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
Formula:C22H30N8O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[4-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol is not a drug-like molecule.
| MolName | 2-[4-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol |
| MolecularFormula | C22H30N8O3S |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)cc1)c1SCCO)=O |
| InChI | InChI=1S/C22H30N8O3S/c31-13-14-34-19-8-7-17(15-18(19)30(32)33)16-23-27-20-24-21(28-9-3-1-4-10-28)26-22(25-20)29-11-5-2-6-12-29/h7-8,15-16,31H,1-6,9-14H2,(H,24,25,26,27) |
| InChIK | MCAQMBKELIJCCA-UHFFFAOYSA-N |
| TotalMolweight | 486.599 |
| Molweight | 486.599 |
| MonoisotopicMass | 486.216157 |
| CLogP | 4.5432 |
| CLogS | -6.352 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 371.75 |
| Relative PSA | 0.33353 |
| PolarSurfaceArea | 160.89 |
| Druglikeness | -2.4158 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 15 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[4-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol | 2 - 2-[4-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off