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PUBCHEM-ZINC06213739

 MMsINC code: MMs03617014
Type: Neutral
Formula: C17H17NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC(OCC)=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H17NO6S/c1-2-24-16(19)11-12-3-7-14(8-4-12)18-25(22,23)15-9-5-13(6-10-15)17(20)21/h3-10,18H,2,11H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=52.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.39 g/mol  logS: -3.78653  SlogP: 2.29117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632886  Sterimol/B1: 3.66429  Sterimol/B2: 3.91544  Sterimol/B3: 4.27351
  Sterimol/B4: 6.51626  Sterimol/L: 18.1551 
 
 Surface and Volume Properties
  Accessible surface: 606.056  Positive charged surface: 361.979  Negative charged surface: 244.077  Volume: 316.125
  Hydrophobic surface: 370.425  Hydrophilic surface: 235.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03617015
PUBCHEM-ZINC06213739