1-[(E)-2-phenylethenyl]sulfonyl-4-pyridin-1-ium-2-ylpiperazine
Formula:C17H20N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-2-phenylethenyl]sulfonyl-4-pyridin-1-ium-2-ylpiperazine is a drug-like molecule.
| MolName | 1-[(E)-2-phenylethenyl]sulfonyl-4-pyridin-1-ium-2-ylpiperazine |
| MolecularFormula | C17H20N3O2S |
| Smiles | O=S(/C=C/c1ccccc1)(N(CC1)CCN1c1[nH+]cccc1)=O |
| InChI | InChI=1S/C17H19N3O2S/c21-23(22,15-9-16-6-2-1-3-7-16)20-13-11-19(12-14-20)17-8-4-5-10-18-17/h1-10,15H,11-14H2/p+1 |
| InChIK | BLKMRKLFRDZDAL-UHFFFAOYSA-O |
| TotalMolweight | 330.431 |
| Molweight | 330.431 |
| MonoisotopicMass | 330.127622 |
| CLogP | 0.2056 |
| CLogS | -3.329 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 238.03 |
| Relative PSA | 0.1499 |
| PolarSurfaceArea | 63.14 |
| Druglikeness | 3.1038 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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