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MAYBRIDGE-ZINC04343485

 MMsINC code: MMs02169453
Type: Neutral
Formula: C13H10INO4S
SMILES:   Ic1ccccc1S(=O)(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H10INO4S/c14-11-3-1-2-4-12(11)20(18,19)15-10-7-5-9(6-8-10)13(16)17/h1-8,15H,(H,16,17)

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Potential Energy
Epot(MMFF94)=47.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.196 g/mol  logS: -4.00764  SlogP: 2.7902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236275  Sterimol/B1: 2.41448  Sterimol/B2: 3.55941  Sterimol/B3: 4.86995
  Sterimol/B4: 6.62891  Sterimol/L: 12.2904 
 
 Surface and Volume Properties
  Accessible surface: 483.348  Positive charged surface: 209.931  Negative charged surface: 273.417  Volume: 265.5
  Hydrophobic surface: 317.345  Hydrophilic surface: 166.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02169454
MAYBRIDGE-ZINC04343485