1-benzylsulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
Formula:C20H25N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzylsulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium is a drug-like molecule.
| 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 |
Click to Load Molecule:
1 - 1-benzylsulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium | 2 - 1-benzylsulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off