MolName : 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide |
MolecularFormula : C19H21N4O3BrFS |
Smiles : O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c(cc1)ccc1F |
InChI : InChI=1S/C19H20BrFN4O3S/c20-16-3-7-18(8-4-16)29(27,28)25-11-9-24(10-12-25)14-19(26)23-22-13-15-1-5-17(21)6-2-15/h1-8,13H,9-12,14H2,(H,23,26)/p+1 |
InChIK : JTPILNYSUPRWRH-UHFFFAOYSA-O |
TotalMolweight : 484.369 |
Molweight : 484.369 |
MonoisotopicMass : 483.050175 |
CLogP : 0.715 |
CLogS : -3.339 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 330.49 |
Relative PSA : 0.2594 |
PolarSurfaceArea : 91.66 |
Druglikeness : 3.3142 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.68966 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 7 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |