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PUBCHEM-ZINC06001353

 MMsINC code: MMs03484066
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(=O)(=O)(N1CCCCC1C)CC
InChI:   InChI=1/C8H17NO2S/c1-3-12(10,11)9-7-5-4-6-8(9)2/h8H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -0.88315  SlogP: 1.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125574  Sterimol/B1: 3.00454  Sterimol/B2: 3.41767  Sterimol/B3: 3.57363
  Sterimol/B4: 4.83684  Sterimol/L: 11.6126 
 
 Surface and Volume Properties
  Accessible surface: 375.035  Positive charged surface: 264.062  Negative charged surface: 110.973  Volume: 183.25
  Hydrophobic surface: 289.551  Hydrophilic surface: 85.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.