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PUBCHEM-ZINC00714244

 MMsINC code: MMs02732434
Type: Neutral
Formula: C13H12INO2S
SMILES:   Ic1ccc(S(=O)(=O)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C13H12INO2S/c1-10-2-6-12(7-3-10)15-18(16,17)13-8-4-11(14)5-9-13/h2-9,15H,1H3

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Potential Energy
Epot(MMFF94)=36.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.214 g/mol  logS: -4.51216  SlogP: 3.40042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193733  Sterimol/B1: 3.7777  Sterimol/B2: 3.93334  Sterimol/B3: 4.86545
  Sterimol/B4: 6.19527  Sterimol/L: 13.131 
 
 Surface and Volume Properties
  Accessible surface: 498.328  Positive charged surface: 212.797  Negative charged surface: 285.531  Volume: 261.375
  Hydrophobic surface: 417.633  Hydrophilic surface: 80.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.