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NCID-ZINC01606500

 MMsINC code: MMs02258465
Type: Neutral
Formula: C11H24NO2S+
SMILES:   S(=O)(=O)(CCCC)C[N+]1(CCCCC1)C
InChI:   InChI=1/C11H24NO2S/c1-3-4-10-15(13,14)11-12(2)8-6-5-7-9-12/h3-11H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.384 g/mol  logS: -0.97307  SlogP: 1.7893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134894  Sterimol/B1: 3.51149  Sterimol/B2: 3.58294  Sterimol/B3: 3.83864
  Sterimol/B4: 5.27424  Sterimol/L: 12.9713 
 
 Surface and Volume Properties
  Accessible surface: 450.729  Positive charged surface: 339.158  Negative charged surface: 111.571  Volume: 233.375
  Hydrophobic surface: 348.429  Hydrophilic surface: 102.3
 
 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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Ions/Tautomers related molecules: no related molecules available.