MolName : 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide |
MolecularFormula : C18H21N5O3BrS |
Smiles : O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1ncccc1 |
InChI : InChI=1S/C18H20BrN5O3S/c19-15-4-6-17(7-5-15)28(26,27)24-11-9-23(10-12-24)14-18(25)22-21-13-16-3-1-2-8-20-16/h1-8,13H,9-12,14H2,(H,22,25)/p+1 |
InChIK : JNSYAOKXXYGVSP-UHFFFAOYSA-O |
TotalMolweight : 467.367 |
Molweight : 467.367 |
MonoisotopicMass : 466.054846 |
CLogP : -0.3327 |
CLogS : -2.254 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 322.9 |
Relative PSA : 0.29947 |
PolarSurfaceArea : 104.55 |
Druglikeness : 4.3441 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.67857 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 5 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |