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PUBCHEM-ZINC03047975

 MMsINC code: MMs02985880
Type: Ionized
Formula: C9H21NO4S
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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.336 g/mol  logS: -0.10377  SlogP: -0.2294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15711  Sterimol/B1: 2.29036  Sterimol/B2: 2.93288  Sterimol/B3: 3.42562
  Sterimol/B4: 7.45294  Sterimol/L: 13.4183 
 
 Surface and Volume Properties
  Accessible surface: 441.716  Positive charged surface: 281.192  Negative charged surface: 160.524  Volume: 225.875
  Hydrophobic surface: 233.172  Hydrophilic surface: 208.544
 
 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:


MMs02985879
PUBCHEM-ZINC03047975