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


OAKWOOD-ZINC03710557

 MMsINC code: MMs02547992
Type: Tautomer
Formula: C5H8N2S
SMILES:   s1cc(nc1CN)C
InChI:   InChI=1/C5H8N2S/c1-4-3-8-5(2-6)7-4/h3H,2,6H2,1H3

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)=20.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.199 g/mol  logS: -0.06464  SlogP: 1.17662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796185  Sterimol/B1: 2.42067  Sterimol/B2: 2.68259  Sterimol/B3: 2.69786
  Sterimol/B4: 4.81699  Sterimol/L: 10.117 
 
 Surface and Volume Properties
  Accessible surface: 311.461  Positive charged surface: 193.535  Negative charged surface: 117.926  Volume: 122.125
  Hydrophobic surface: 224.833  Hydrophilic surface: 86.628
 
 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:  
   
Parent related molecule:


MMs02547991
OAKWOOD-ZINC03710557