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PUBCHEM-ZINC03633611

 MMsINC code: MMs03028520
Type: Neutral
Formula: C8H19N2O2S+
SMILES:   S(=O)(=O)(N1CC[N+](CC1)(C)C)CC
InChI:   InChI=1/C8H19N2O2S/c1-4-13(11,12)9-5-7-10(2,3)8-6-9/h4-8H2,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=60.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.318 g/mol  logS: 0.28186  SlogP: -0.2719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137973  Sterimol/B1: 3.35239  Sterimol/B2: 3.4458  Sterimol/B3: 3.57919
  Sterimol/B4: 3.58115  Sterimol/L: 12.4183 
 
 Surface and Volume Properties
  Accessible surface: 394.835  Positive charged surface: 315.276  Negative charged surface: 79.5589  Volume: 200.125
  Hydrophobic surface: 275.53  Hydrophilic surface: 119.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.