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PUBCHEM-ZINC05469461

 MMsINC code: MMs03278786
Type: Neutral
Formula: C11H22NO4S+
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/p+1

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Potential Energy
Epot(MMFF94)=48.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.366 g/mol  logS: -0.96049  SlogP: -0.449092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920762  Sterimol/B1: 2.37485  Sterimol/B2: 3.08115  Sterimol/B3: 3.46494
  Sterimol/B4: 7.27272  Sterimol/L: 16.468 
 
 Surface and Volume Properties
  Accessible surface: 496.344  Positive charged surface: 316.692  Negative charged surface: 179.652  Volume: 251.5
  Hydrophobic surface: 219.443  Hydrophilic surface: 276.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03278787
PUBCHEM-ZINC05469461