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PUBCHEM-ZINC05276181

 MMsINC code: MMs03230334
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(=O)(=O)(N1C(CCCC1C)C)C
InChI:   InChI=1/C8H17NO2S/c1-7-5-4-6-8(2)9(7)12(3,10)11/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=35.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -0.88315  SlogP: 1.2089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271315  Sterimol/B1: 2.19486  Sterimol/B2: 2.2524  Sterimol/B3: 4.77999
  Sterimol/B4: 6.19936  Sterimol/L: 10.2111 
 
 Surface and Volume Properties
  Accessible surface: 362.749  Positive charged surface: 230.165  Negative charged surface: 132.584  Volume: 183.375
  Hydrophobic surface: 272.035  Hydrophilic surface: 90.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.