8-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylquinoline
Formula:C22H24N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylquinoline is a drug-like molecule.
| MolName | 8-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylquinoline |
| MolecularFormula | C22H24N3O2S |
| Smiles | O=S(c1cccc2cccnc12)(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O |
| InChI | InChI=1S/C22H23N3O2S/c26-28(27,21-12-4-10-20-11-5-13-23-22(20)21)25-17-15-24(16-18-25)14-6-9-19-7-2-1-3-8-19/h1-13H,14-18H2/p+1 |
| InChIK | PYIILMHMOYVOEO-UHFFFAOYSA-O |
| TotalMolweight | 394.518 |
| Molweight | 394.518 |
| MonoisotopicMass | 394.158922 |
| CLogP | 1.1974 |
| CLogS | -2.87 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 311.4 |
| Relative PSA | 0.19489 |
| PolarSurfaceArea | 63.09 |
| Druglikeness | 0.71934 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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