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PUBCHEM-ZINC04700859

 MMsINC code: MMs03160312
Type: Neutral
Formula: C11H22N2O2S
SMILES:   S(=O)(=O)(N1CCC(N2CCCC2)CC1)CC
InChI:   InChI=1/C11H22N2O2S/c1-2-16(14,15)13-9-5-11(6-10-13)12-7-3-4-8-12/h11H,2-10H2,1H3

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Potential Energy
Epot(MMFF94)=4.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.375 g/mol  logS: -0.80444  SlogP: 0.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12895  Sterimol/B1: 2.57153  Sterimol/B2: 3.61839  Sterimol/B3: 3.63139
  Sterimol/B4: 5.15185  Sterimol/L: 13.6691 
 
 Surface and Volume Properties
  Accessible surface: 462.02  Positive charged surface: 345.609  Negative charged surface: 116.41  Volume: 239.75
  Hydrophobic surface: 379.101  Hydrophilic surface: 82.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03160313
PUBCHEM-ZINC04700859