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OTAVA-ZINC04660749

 MMsINC code: MMs02585022
Type: Neutral
Formula: C13H10INO4S
SMILES:   Ic1ccc(S(=O)(=O)Nc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C13H10INO4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,(H,16,17)

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Potential Energy
Epot(MMFF94)=41.3972 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: 0.191317  Sterimol/B1: 2.43158  Sterimol/B2: 4.55122  Sterimol/B3: 5.45192
  Sterimol/B4: 6.52806  Sterimol/L: 13.2405 
 
 Surface and Volume Properties
  Accessible surface: 510.222  Positive charged surface: 207.74  Negative charged surface: 302.481  Volume: 271.25
  Hydrophobic surface: 332.739  Hydrophilic surface: 177.483
 
 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


MMs02585023
OTAVA-ZINC04660749