MolName : 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazin-4-ium-1-carbothioamide |
MolecularFormula : C20H25N4O2S2 |
Smiles : NS(c(cc1)ccc1NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S)(=O)=O |
InChI : InChI=1S/C20H24N4O2S2/c21-28(25,26)19-10-8-18(9-11-19)22-20(27)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,27)(H2,21,25,26)/p+1 |
InChIK : ZUQIFHLBPBLRRM-UHFFFAOYSA-O |
TotalMolweight : 417.577 |
Molweight : 417.577 |
MonoisotopicMass : 417.141891 |
CLogP : 0.6675 |
CLogS : -3.167 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 330.73 |
Relative PSA : 0.31582 |
PolarSurfaceArea : 120.34 |
Druglikeness : 2.6001 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : thio-amide/urea |
Shape Index : 0.67857 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 7 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |