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PUBCHEM-ZINC06031290

 MMsINC code: MMs03503839
Type: Neutral
Formula: C7H14OS
SMILES:   S1C(COC1C(C)C)C
InChI:   InChI=1/C7H14OS/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -1.81259  SlogP: 2.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977194  Sterimol/B1: 2.61112  Sterimol/B2: 3.09842  Sterimol/B3: 3.36101
  Sterimol/B4: 4.10574  Sterimol/L: 10.8176 
 
 Surface and Volume Properties
  Accessible surface: 348.033  Positive charged surface: 252.306  Negative charged surface: 95.7273  Volume: 154.625
  Hydrophobic surface: 251.218  Hydrophilic surface: 96.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.