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PUBCHEM-ZINC05659708

 MMsINC code: MMs03338807
Type: Neutral
Formula: C8H13N3O2S
SMILES:   S(=O)(=O)(Nc1nc(ccc1)C)N(C)C
InChI:   InChI=1/C8H13N3O2S/c1-7-5-4-6-8(9-7)10-14(12,13)11(2)3/h4-6H,1-3H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=-16.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.277 g/mol  logS: -0.36224  SlogP: 0.60832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13521  Sterimol/B1: 2.00332  Sterimol/B2: 3.667  Sterimol/B3: 3.77434
  Sterimol/B4: 6.68893  Sterimol/L: 11.1885 
 
 Surface and Volume Properties
  Accessible surface: 394.78  Positive charged surface: 259.382  Negative charged surface: 135.397  Volume: 194.125
  Hydrophobic surface: 303.975  Hydrophilic surface: 90.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.