MolName : 3-phenyl-7-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-2-thione |
MolecularFormula : C24H24N5S2 |
Smiles : S=C(N1c2ccccc2)Sc2c1ncnc2N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C24H23N5S2/c30-24-29(20-11-5-2-6-12-20)23-21(31-24)22(25-18-26-23)28-16-14-27(15-17-28)13-7-10-19-8-3-1-4-9-19/h1-12,18H,13-17H2/p+1 |
InChIK : KVVOJVPKTJIVNE-UHFFFAOYSA-O |
TotalMolweight : 446.622 |
Molweight : 446.622 |
MonoisotopicMass : 446.14731 |
CLogP : 1.4818 |
CLogS : -6.855 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 353.74 |
Relative PSA : 0.26042 |
PolarSurfaceArea : 94.09 |
Druglikeness : 1.394 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6129 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
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 |