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PUBCHEM-ZINC06855254

 MMsINC code: MMs03875095
Type: Neutral
Formula: C12H24N3O3S+
SMILES:   [S+](N1CCOCC1)(N1CCOCC1)N1CCOCC1
InChI:   InChI=1/C12H24N3O3S/c1-7-16-8-2-13(1)19(14-3-9-17-10-4-14)15-5-11-18-12-6-15/h1-12H2/q+1

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Potential Energy
Epot(MMFF94)=74.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.408 g/mol  logS: -0.64509  SlogP: -0.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200962  Sterimol/B1: 2.80848  Sterimol/B2: 4.92542  Sterimol/B3: 5.33719
  Sterimol/B4: 5.47529  Sterimol/L: 11.8625 
 
 Surface and Volume Properties
  Accessible surface: 488.31  Positive charged surface: 447.713  Negative charged surface: 40.5975  Volume: 273.5
  Hydrophobic surface: 439.546  Hydrophilic surface: 48.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.