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PUBCHEM-ZINC00474300

 MMsINC code: MMs02688178
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC)=O)CC
InChI:   InChI=1/C11H15NO4S/c1-3-16-11(13)9-7-5-6-8-10(9)12-17(14,15)4-2/h5-8,12H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=34.7737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -2.25901  SlogP: 1.6249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962154  Sterimol/B1: 3.16197  Sterimol/B2: 3.18868  Sterimol/B3: 3.97806
  Sterimol/B4: 6.4745  Sterimol/L: 13.6665 
 
 Surface and Volume Properties
  Accessible surface: 472.019  Positive charged surface: 288.201  Negative charged surface: 183.818  Volume: 231.875
  Hydrophobic surface: 328.786  Hydrophilic surface: 143.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.