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NCID-ZINC04896523

 MMsINC code: MMs02413594
Type: Neutral
Formula: C6H8N4S2
SMILES:   s1cnc(C)c1\C=N/NC(=S)N
InChI:   InChI=1/C6H8N4S2/c1-4-5(12-3-8-4)2-9-10-6(7)11/h2-3H,1H3,(H3,7,10,11)/b9-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.29 g/mol  logS: -1.9069  SlogP: 0.61862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202022  Sterimol/B1: 2.45172  Sterimol/B2: 2.63208  Sterimol/B3: 2.77617
  Sterimol/B4: 5.9594  Sterimol/L: 11.7545 
 
 Surface and Volume Properties
  Accessible surface: 377.292  Positive charged surface: 214.679  Negative charged surface: 162.613  Volume: 171
  Hydrophobic surface: 151.221  Hydrophilic surface: 226.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.