logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05423260

 MMsINC code: MMs03265099
Type: Neutral
Formula: C8H12N2S
SMILES:   s1cc(nc1NCC(C)=C)C
InChI:   InChI=1/C8H12N2S/c1-6(2)4-9-8-10-7(3)5-11-8/h5H,1,4H2,2-3H3,(H,9,10)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=10.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.264 g/mol  logS: -1.47928  SlogP: 2.43952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792405  Sterimol/B1: 2.55856  Sterimol/B2: 3.11008  Sterimol/B3: 3.53707
  Sterimol/B4: 4.63573  Sterimol/L: 12.5791 
 
 Surface and Volume Properties
  Accessible surface: 395.436  Positive charged surface: 237.278  Negative charged surface: 158.158  Volume: 172
  Hydrophobic surface: 309.119  Hydrophilic surface: 86.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.