MolName : (Z)-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine |
MolecularFormula : C17H18N5Cl2S |
Smiles : Clc1c(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)n(ccs2)c2n1 |
InChI : InChI=1S/C17H17Cl2N5S/c18-14-3-1-13(2-4-14)12-22-5-7-23(8-6-22)20-11-15-16(19)21-17-24(15)9-10-25-17/h1-4,9-11H,5-8,12H2/p+1 |
InChIK : VOKGPRNEVKMJNV-UHFFFAOYSA-O |
TotalMolweight : 395.337 |
Molweight : 395.337 |
MonoisotopicMass : 394.065994 |
CLogP : 1.3459 |
CLogS : -2.666 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 298.51 |
Relative PSA : 0.24096 |
PolarSurfaceArea : 65.58 |
Druglikeness : 4.9232 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.64 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 14 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |