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PUBCHEM-ZINC03047975

 MMsINC code: MMs02985879
Type: Neutral
Formula: C9H22NO4S+
SMILES:   S(O)(=O)(=O)CCC[N+](CCO)(CC)CC
InChI:   InChI=1/C9H21NO4S/c1-3-10(4-2,7-8-11)6-5-9-15(12,13)14/h11H,3-9H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=79.1474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.344 g/mol  logS: -0.03225  SlogP: -0.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129016  Sterimol/B1: 2.35371  Sterimol/B2: 3.00446  Sterimol/B3: 3.11347
  Sterimol/B4: 7.27986  Sterimol/L: 13.3158 
 
 Surface and Volume Properties
  Accessible surface: 433.263  Positive charged surface: 294.135  Negative charged surface: 139.129  Volume: 221.75
  Hydrophobic surface: 214.277  Hydrophilic surface: 218.986
 
 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


MMs02985880
PUBCHEM-ZINC03047975