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ALFAAESAR-ZINC04521595

 MMsINC code: MMs00024863
Type: Neutral
Formula: C13H12IO4S+
SMILES:   [I+2](OS(=O)(=O)c1ccc(cc1)C)([O-])c1ccccc1
InChI:   InChI=1/C13H14IO4S/c1-11-7-9-13(10-8-11)19(16,17)18-14(15)12-5-3-2-4-6-12/h2-10H,15H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.205 g/mol  logS: -4.87197  SlogP: 1.38112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942095  Sterimol/B1: 2.54755  Sterimol/B2: 3.55894  Sterimol/B3: 3.60361
  Sterimol/B4: 6.97482  Sterimol/L: 15.3886 
 
 Surface and Volume Properties
  Accessible surface: 511.988  Positive charged surface: 274.533  Negative charged surface: 237.455  Volume: 270.625
  Hydrophobic surface: 402.647  Hydrophilic surface: 109.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.