MolName : 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide |
MolecularFormula : C17H20N4O3BrS2 |
Smiles : O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1cccs1 |
InChI : InChI=1S/C17H19BrN4O3S2/c18-14-3-5-16(6-4-14)27(24,25)22-9-7-21(8-10-22)13-17(23)20-19-12-15-2-1-11-26-15/h1-6,11-12H,7-10,13H2,(H,20,23)/p+1 |
InChIK : XKGSGAYAKRLQFS-UHFFFAOYSA-O |
TotalMolweight : 472.407 |
Molweight : 472.407 |
MonoisotopicMass : 471.016017 |
CLogP : 0.4808 |
CLogS : -3.035 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 320.08 |
Relative PSA : 0.33145 |
PolarSurfaceArea : 119.9 |
Druglikeness : 5.6932 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Symmetricatoms : 5 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |