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KEYORGANICS-ZINC01390410

 MMsINC code: MMs02099291
Type: Neutral
Formula: C8H10N4O2S
SMILES:   S(=O)(=O)(C)C=1C=Nc2n(nc(c2)C)C=1N
InChI:   InChI=1/C8H10N4O2S/c1-5-3-7-10-4-6(15(2,13)14)8(9)12(7)11-5/h3-4H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=73.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.26 g/mol  logS: -1.14067  SlogP: 0.03682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616391  Sterimol/B1: 2.8982  Sterimol/B2: 3.46043  Sterimol/B3: 3.6027
  Sterimol/B4: 4.37602  Sterimol/L: 12.9609 
 
 Surface and Volume Properties
  Accessible surface: 400.038  Positive charged surface: 224.224  Negative charged surface: 175.814  Volume: 189.5
  Hydrophobic surface: 247.872  Hydrophilic surface: 152.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.