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MolName : 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide

MolecularFormula : C19H21N5O5BrS

Smiles : [O-][N+](c1ccc(/C=N\NC(C[NH+](CC2)CCN2S(c(cc2)ccc2Br)(=O)=O)=O)cc1)=O

InChI : InChI=1S/C19H20BrN5O5S/c20-16-3-7-18(8-4-16)31(29,30)24-11-9-23(10-12-24)14-19(26)22-21-13-15-1-5-17(6-2-15)25(27)28/h1-8,13H,9-12,14H2,(H,22,26)/p+1

InChIK : ZREBCDGSJRWDQK-UHFFFAOYSA-O

TotalMolweight : 511.376

Molweight : 511.376

MonoisotopicMass : 510.044676

CLogP : 1.0074

CLogS : -3.485

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 347.81

Relative PSA : 0.33395

PolarSurfaceArea : 137.48

Druglikeness : -5.7353

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.67742

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 12

Electronegative Atoms : 12

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 7

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :