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ENAMINE-ZINC03263572

 MMsINC code: MMs01338171
Type: Neutral
Formula: C15H13NO6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C15H13NO6S/c17-14(18)9-10-5-7-11(8-6-10)23(21,22)16-13-4-2-1-3-12(13)15(19)20/h1-8,16H,9H2,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=53.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.336 g/mol  logS: -3.04699  SlogP: 1.81267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205113  Sterimol/B1: 2.47399  Sterimol/B2: 3.74298  Sterimol/B3: 5.60607
  Sterimol/B4: 6.67882  Sterimol/L: 13.9992 
 
 Surface and Volume Properties
  Accessible surface: 523.963  Positive charged surface: 284.824  Negative charged surface: 239.138  Volume: 278.25
  Hydrophobic surface: 275.268  Hydrophilic surface: 248.695
 
 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


MMs01338172
ENAMINE-ZINC03263572