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OTAVA-ZINC00642663

 MMsINC code: MMs02555814
Type: Neutral
Formula: C13H10INO4S
SMILES:   Ic1ccc(S(=O)(=O)Nc2cc(ccc2)C(O)=O)cc1
InChI:   InChI=1/C13H10INO4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9104 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: 0.260277  Sterimol/B1: 2.50069  Sterimol/B2: 3.55175  Sterimol/B3: 5.37152
  Sterimol/B4: 7.2245  Sterimol/L: 12.6901 
 
 Surface and Volume Properties
  Accessible surface: 508.21  Positive charged surface: 206.244  Negative charged surface: 301.966  Volume: 267
  Hydrophobic surface: 331.603  Hydrophilic surface: 176.607
 
 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


MMs02555815
OTAVA-ZINC00642663