8-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylquinoline
Molecular 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 : |