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

MolecularFormula : C18H21N5O3BrS

Smiles : O=C(C[NH+](CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)N/N=C\c1ccncc1

InChI : InChI=1S/C18H20BrN5O3S/c19-16-1-3-17(4-2-16)28(26,27)24-11-9-23(10-12-24)14-18(25)22-21-13-15-5-7-20-8-6-15/h1-8,13H,9-12,14H2,(H,22,25)/p+1

InChIK : NYGISXFWASLTIK-UHFFFAOYSA-O

TotalMolweight : 467.367

Molweight : 467.367

MonoisotopicMass : 466.054846

CLogP : -0.3867

CLogS : -2.23

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 322.9

Relative PSA : 0.29947

PolarSurfaceArea : 104.55

Druglikeness : 4.1155

Mutagenic : none

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 : 7

Amides : 1

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

StereoCon :