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PUBCHEM-ZINC04700859

MMsINC code: MMs03160313

Type: Ionized
Formula: C11H23N2O2S+
SMILES:   S(=O)(=O)(N1CCC([NH+]2CCCC2)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/p+1

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Potential Energy
Epot(MMFF94)=-1.15973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.383 g/mol  logS: -0.78005  SlogP: -0.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664344  Sterimol/B1: 2.58784  Sterimol/B2: 3.11791  Sterimol/B3: 4.23733
  Sterimol/B4: 4.46363  Sterimol/L: 14.756 
 
 Surface and Volume Properties
  Accessible surface: 473.081  Positive charged surface: 360.712  Negative charged surface: 112.369  Volume: 244.625
  Hydrophobic surface: 372.958  Hydrophilic surface: 100.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03160312
PUBCHEM-ZINC04700859