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NCID-ZINC01622177

 MMsINC code: MMs02269995
Type: Neutral
Formula: C6H6N4O2S
SMILES:   S(=O)(=O)(C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C6H6N4O2S/c1-13(11,12)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

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Potential Energy
Epot(MMFF94)=45.7542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.206 g/mol  logS: -1.92389  SlogP: -0.2436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111469  Sterimol/B1: 2.05539  Sterimol/B2: 3.54622  Sterimol/B3: 4.08378
  Sterimol/B4: 5.61595  Sterimol/L: 10.2964 
 
 Surface and Volume Properties
  Accessible surface: 350.359  Positive charged surface: 229.766  Negative charged surface: 120.593  Volume: 153.5
  Hydrophobic surface: 175.313  Hydrophilic surface: 175.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.