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NCID-ZINC01622166

 MMsINC code: MMs02269982
Type: Neutral
Formula: C6H6N4S2
SMILES:   S(C)c1ncnc2NC(=S)Nc12
InChI:   InChI=1/C6H6N4S2/c1-12-5-3-4(7-2-8-5)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.274 g/mol  logS: -3.36997  SlogP: 1.3208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140731  Sterimol/B1: 2.37498  Sterimol/B2: 2.37512  Sterimol/B3: 3.41655
  Sterimol/B4: 5.37195  Sterimol/L: 12.2074 
 
 Surface and Volume Properties
  Accessible surface: 362.087  Positive charged surface: 197.526  Negative charged surface: 164.561  Volume: 165.375
  Hydrophobic surface: 111.011  Hydrophilic surface: 251.076
 
 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.