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PUBCHEM-ZINC06416254

 MMsINC code: MMs03717333
Type: Neutral
Formula: C13H12INO3S
SMILES:   Ic1ccc(S(=O)(=O)Nc2ccc(cc2)CO)cc1
InChI:   InChI=1/C13H12INO3S/c14-11-3-7-13(8-4-11)19(17,18)15-12-5-1-10(9-16)2-6-12/h1-8,15-16H,9H2

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Potential Energy
Epot(MMFF94)=40.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.213 g/mol  logS: -3.80926  SlogP: 2.8507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165411  Sterimol/B1: 2.5091  Sterimol/B2: 4.75909  Sterimol/B3: 5.18727
  Sterimol/B4: 6.35843  Sterimol/L: 13.9404 
 
 Surface and Volume Properties
  Accessible surface: 509.401  Positive charged surface: 233.917  Negative charged surface: 275.484  Volume: 266.5
  Hydrophobic surface: 364.906  Hydrophilic surface: 144.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.