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PUBCHEM-ZINC05651735

 MMsINC code: MMs03337936
Type: Neutral
Formula: C12H30N2OS+2
SMILES:   S(=O)(CC[N+](CC)(CC)C)CC[N+](C)(C)C
InChI:   InChI=1/C12H30N2OS/c1-7-14(6,8-2)10-12-16(15)11-9-13(3,4)5/h7-12H2,1-6H3/q+2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=104.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.451 g/mol  logS: -0.04063  SlogP: 0.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685951  Sterimol/B1: 3.24121  Sterimol/B2: 3.43889  Sterimol/B3: 3.50078
  Sterimol/B4: 4.74681  Sterimol/L: 16.1542 
 
 Surface and Volume Properties
  Accessible surface: 502.85  Positive charged surface: 436.44  Negative charged surface: 66.4095  Volume: 273.25
  Hydrophobic surface: 353.615  Hydrophilic surface: 149.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.