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PUBCHEM-ZINC00189868

 MMsINC code: MMs02637860
Type: Neutral
Formula: C15H13NO6S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(O)=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H13NO6S/c17-14(18)11-3-1-10(2-4-11)9-16-23(21,22)13-7-5-12(6-8-13)15(19)20/h1-8,16H,9H2,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=25.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.336 g/mol  logS: -2.92956  SlogP: 1.8279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712237  Sterimol/B1: 2.86644  Sterimol/B2: 3.6783  Sterimol/B3: 3.84545
  Sterimol/B4: 5.94072  Sterimol/L: 17.566 
 
 Surface and Volume Properties
  Accessible surface: 546.682  Positive charged surface: 276.501  Negative charged surface: 270.181  Volume: 281.75
  Hydrophobic surface: 271.311  Hydrophilic surface: 275.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02637861
PUBCHEM-ZINC00189868