MolName : 1-benzylsulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium |
MolecularFormula : C20H25N2O2S |
Smiles : O=S(Cc1ccccc1)(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O |
InChI : InChI=1S/C20H24N2O2S/c23-25(24,18-20-10-5-2-6-11-20)22-16-14-21(15-17-22)13-7-12-19-8-3-1-4-9-19/h1-12H,13-18H2/p+1 |
InChIK : JBYMAWYUMKRDGK-UHFFFAOYSA-O |
TotalMolweight : 357.496 |
Molweight : 357.496 |
MonoisotopicMass : 357.163673 |
CLogP : 1.1152 |
CLogS : -3.499 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 291.8 |
Relative PSA : 0.17039 |
PolarSurfaceArea : 50.2 |
Druglikeness : -5.3293 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 7 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |