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MAYBRIDGE-ZINC04343485

 MMsINC code: MMs02169454
Type: Ionized
Formula: C13H9INO4S-
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)/p-1

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Potential Energy
Epot(MMFF94)=30.1799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.188 g/mol  logS: -4.26809  SlogP: 1.4555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309072  Sterimol/B1: 2.71832  Sterimol/B2: 3.32258  Sterimol/B3: 5.72592
  Sterimol/B4: 6.71597  Sterimol/L: 11.5274 
 
 Surface and Volume Properties
  Accessible surface: 479.86  Positive charged surface: 171.215  Negative charged surface: 308.645  Volume: 269.5
  Hydrophobic surface: 317.904  Hydrophilic surface: 161.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02169453
MAYBRIDGE-ZINC04343485