(5Z)-5-benzylidene-2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-thiazol-4-one
Molecular Formula : C16H20N3O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(5Z)-5-benzylidene-2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-thiazol-4-one is a drug-like molecule.
MolName : (5Z)-5-benzylidene-2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-thiazol-4-one |
MolecularFormula : C16H20N3O2S |
Smiles : OCC[NH+](CC1)CCN1C(S/C1=C\c2ccccc2)=NC1=O |
InChI : InChI=1S/C16H19N3O2S/c20-11-10-18-6-8-19(9-7-18)16-17-15(21)14(22-16)12-13-4-2-1-3-5-13/h1-5,12,20H,6-11H2/p+1 |
InChIK : NBSRKEZWTDWSHY-UHFFFAOYSA-O |
TotalMolweight : 318.42 |
Molweight : 318.42 |
MonoisotopicMass : 318.127622 |
CLogP : -0.9357 |
CLogS : -2.205 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 252.73 |
Relative PSA : 0.30182 |
PolarSurfaceArea : 82.64 |
Druglikeness : 3.9231 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68182 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 2 |
StereoCon : |