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PUBCHEM-ZINC05836796

 MMsINC code: MMs03408435
Type: Neutral
Formula: C8H10N4O2S
SMILES:   S(=O)(=O)(CCC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H10N4O2S/c1-2-3-15(13,14)8-6-7(10-4-9-6)11-5-12-8/h4-5H,2-3H2,1H3,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=42.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.26 g/mol  logS: -2.45287  SlogP: 0.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933836  Sterimol/B1: 2.15013  Sterimol/B2: 4.15782  Sterimol/B3: 4.64758
  Sterimol/B4: 5.2424  Sterimol/L: 12.5082 
 
 Surface and Volume Properties
  Accessible surface: 407.637  Positive charged surface: 285.767  Negative charged surface: 121.871  Volume: 186.625
  Hydrophobic surface: 219.809  Hydrophilic surface: 187.828
 
 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.