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NCID-ZINC01568277

 MMsINC code: MMs02229200
Type: Neutral
Formula: C12H28NO2S+
SMILES:   S(=O)(=O)(CCCCCC)C[N+](CC)(CC)C
InChI:   InChI=1/C12H28NO2S/c1-5-8-9-10-11-16(14,15)12-13(4,6-2)7-3/h5-12H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.427 g/mol  logS: -1.90378  SlogP: 2.4254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715525  Sterimol/B1: 3.5004  Sterimol/B2: 3.71123  Sterimol/B3: 3.93362
  Sterimol/B4: 4.47128  Sterimol/L: 16.1475 
 
 Surface and Volume Properties
  Accessible surface: 496.155  Positive charged surface: 362.084  Negative charged surface: 134.071  Volume: 264.875
  Hydrophobic surface: 355.48  Hydrophilic surface: 140.675
 
 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.