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NCID-ZINC04974937

 MMsINC code: MMs02422997
Type: Neutral
Formula: C12H8I2O2S
SMILES:   Ic1ccc(S(=O)(=O)c2ccc(I)cc2)cc1
InChI:   InChI=1/C12H8I2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H

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Potential Energy
Epot(MMFF94)=50.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.068 g/mol  logS: -5.33247  SlogP: 3.7286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164376  Sterimol/B1: 2.42012  Sterimol/B2: 3.94639  Sterimol/B3: 4.81763
  Sterimol/B4: 4.83077  Sterimol/L: 15.3772 
 
 Surface and Volume Properties
  Accessible surface: 500.397  Positive charged surface: 129.943  Negative charged surface: 370.454  Volume: 263.25
  Hydrophobic surface: 443.446  Hydrophilic surface: 56.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.