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MAYBRIDGE-ZINC04375735

 MMsINC code: MMs02172464
Type: Neutral
Formula: C6H4BrIO3S
SMILES:   Ic1ccc(Br)cc1S(O)(=O)=O
InChI:   InChI=1/C6H4BrIO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.969 g/mol  logS: -3.51686  SlogP: 1.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463778  Sterimol/B1: 2.4146  Sterimol/B2: 3.39448  Sterimol/B3: 5.00869
  Sterimol/B4: 5.47865  Sterimol/L: 9.88274 
 
 Surface and Volume Properties
  Accessible surface: 384.256  Positive charged surface: 88.6545  Negative charged surface: 295.601  Volume: 183.625
  Hydrophobic surface: 278.246  Hydrophilic surface: 106.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02172465
MAYBRIDGE-ZINC04375735