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ASINEX-ZINC00797259

 MMsINC code: MMs00168304
Type: Neutral
Formula: C13H10INO4S
SMILES:   Ic1ccc(NS(=O)(=O)c2cc(ccc2)C(O)=O)cc1
InChI:   InChI=1/C13H10INO4S/c14-10-4-6-11(7-5-10)15-20(18,19)12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)

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Potential Energy
Epot(MMFF94)=33.1395 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: 0.21609  Sterimol/B1: 2.97046  Sterimol/B2: 4.26347  Sterimol/B3: 5.10688
  Sterimol/B4: 7.11354  Sterimol/L: 11.9091 
 
 Surface and Volume Properties
  Accessible surface: 506.422  Positive charged surface: 209.306  Negative charged surface: 297.116  Volume: 266.75
  Hydrophobic surface: 330.104  Hydrophilic surface: 176.318
 
 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


MMs00168305
ASINEX-ZINC00797259