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KEYORGANICS-ZINC01557391

 MMsINC code: MMs02109758
Type: Ionized
Formula: C11H22NO2S+
SMILES:   S1(=O)(=O)CC[NH+](CC1)C1CCCCCC1
InChI:   InChI=1/C11H21NO2S/c13-15(14)9-7-12(8-10-15)11-5-3-1-2-4-6-11/h11H,1-10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: -1.71041  SlogP: 0.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157895  Sterimol/B1: 2.91898  Sterimol/B2: 3.23579  Sterimol/B3: 3.53339
  Sterimol/B4: 4.91141  Sterimol/L: 13.1701 
 
 Surface and Volume Properties
  Accessible surface: 428.814  Positive charged surface: 311.516  Negative charged surface: 117.298  Volume: 227.875
  Hydrophobic surface: 340.89  Hydrophilic surface: 87.924
 
 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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Parent related molecule:


MMs02109757
KEYORGANICS-ZINC01557391