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NCID-ZINC01640899

 MMsINC code: MMs02282931
Type: Neutral
Formula: C12H10O4S
SMILES:   S(=O)(=O)(c1ccccc1O)c1ccc(O)cc1
InChI:   InChI=1/C12H10O4S/c13-9-5-7-10(8-6-9)17(15,16)12-4-2-1-3-11(12)14/h1-8,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -2.62553  SlogP: 1.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137061  Sterimol/B1: 2.19968  Sterimol/B2: 3.48179  Sterimol/B3: 4.38778
  Sterimol/B4: 5.53638  Sterimol/L: 12.8517 
 
 Surface and Volume Properties
  Accessible surface: 425.448  Positive charged surface: 207.299  Negative charged surface: 218.149  Volume: 214.125
  Hydrophobic surface: 291.031  Hydrophilic surface: 134.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.