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PUBCHEM-ZINC02999623

 MMsINC code: MMs02977888
Type: Neutral
Formula: C13H11IO4S
SMILES:   Ic1ccc(S(Oc2ccc(OC)cc2)(=O)=O)cc1
InChI:   InChI=1/C13H11IO4S/c1-17-11-4-6-12(7-5-11)18-19(15,16)13-8-2-10(14)3-9-13/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.197 g/mol  logS: -4.52411  SlogP: 3.0675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785527  Sterimol/B1: 2.87854  Sterimol/B2: 3.43233  Sterimol/B3: 4.27113
  Sterimol/B4: 6.83171  Sterimol/L: 13.2424 
 
 Surface and Volume Properties
  Accessible surface: 497.878  Positive charged surface: 223.003  Negative charged surface: 274.875  Volume: 263.25
  Hydrophobic surface: 416.068  Hydrophilic surface: 81.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.