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PUBCHEM-ZINC05469461

 MMsINC code: MMs03278787
Type: Ionized
Formula: C11H21NO4S
SMILES:   S(=O)(=O)([O-])CCC[N+](CC#CCO)(CC)CC
InChI:   InChI=1/C11H21NO4S/c1-3-12(4-2,8-5-6-10-13)9-7-11-17(14,15)16/h13H,3-4,7-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.358 g/mol  logS: -1.03201  SlogP: -0.225992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11426  Sterimol/B1: 2.29576  Sterimol/B2: 3.207  Sterimol/B3: 3.50272
  Sterimol/B4: 7.45331  Sterimol/L: 15.3179 
 
 Surface and Volume Properties
  Accessible surface: 494.707  Positive charged surface: 296.341  Negative charged surface: 198.365  Volume: 252.625
  Hydrophobic surface: 234.019  Hydrophilic surface: 260.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs03278786
PUBCHEM-ZINC05469461