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


ENAMINE-ZINC04206662

 MMsINC code: MMs01534382
Type: Neutral
Formula: C6H8N2S2
SMILES:   s1cc(nc1CC(=S)N)C
InChI:   InChI=1/C6H8N2S2/c1-4-3-10-6(8-4)2-5(7)9/h3H,2H2,1H3,(H2,7,9)

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)=36.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.276 g/mol  logS: -1.7667  SlogP: 1.28009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925433  Sterimol/B1: 2.20746  Sterimol/B2: 2.96145  Sterimol/B3: 4.25049
  Sterimol/B4: 5.10232  Sterimol/L: 11.1922 
 
 Surface and Volume Properties
  Accessible surface: 352.989  Positive charged surface: 191.459  Negative charged surface: 161.53  Volume: 152.875
  Hydrophobic surface: 218.05  Hydrophilic surface: 134.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.