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PUBCHEM-ZINC05750176

 MMsINC code: MMs03370194
Type: Neutral
Formula: C8H14N4O2S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)N(C)C
InChI:   InChI=1/C8H14N4O2S/c1-6-5-7(2)10-8(9-6)11-15(13,14)12(3)4/h5H,1-4H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=-40.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.292 g/mol  logS: -1.12711  SlogP: 0.31174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976807  Sterimol/B1: 1.98249  Sterimol/B2: 3.54194  Sterimol/B3: 3.93709
  Sterimol/B4: 6.76513  Sterimol/L: 12.2126 
 
 Surface and Volume Properties
  Accessible surface: 418.782  Positive charged surface: 288.722  Negative charged surface: 130.06  Volume: 203.75
  Hydrophobic surface: 310.229  Hydrophilic surface: 108.553
 
 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.