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PUBCHEM-ZINC06358038

 MMsINC code: MMs03684394
Type: Neutral
Formula: C13H27S+
SMILES:   [S+](CC)(C)C1CCCCCCC1CC
InChI:   InChI=1/C13H27S/c1-4-12-10-8-6-7-9-11-13(12)14(3)5-2/h12-13H,4-11H2,1-3H3/q+1/t12-,13+,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.425 g/mol  logS: -3.99782  SlogP: 4.0034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24696  Sterimol/B1: 2.1163  Sterimol/B2: 2.84359  Sterimol/B3: 4.39451
  Sterimol/B4: 7.624  Sterimol/L: 11.2942 
 
 Surface and Volume Properties
  Accessible surface: 444.131  Positive charged surface: 332.163  Negative charged surface: 111.968  Volume: 249.25
  Hydrophobic surface: 373.182  Hydrophilic surface: 70.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.