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PUBCHEM-ZINC06091361

 MMsINC code: MMs03537365
Type: Neutral
Formula: C12H10O5S
SMILES:   S(=O)(c1cc(O)cc(O)c1)c1cc(O)cc(O)c1
InChI:   InChI=1/C12H10O5S/c13-7-1-8(14)4-11(3-7)18(17)12-5-9(15)2-10(16)6-12/h1-6,13-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.273 g/mol  logS: -2.05111  SlogP: 1.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113216  Sterimol/B1: 2.31172  Sterimol/B2: 4.15565  Sterimol/B3: 4.28773
  Sterimol/B4: 5.02223  Sterimol/L: 11.7504 
 
 Surface and Volume Properties
  Accessible surface: 455.135  Positive charged surface: 272.155  Negative charged surface: 182.98  Volume: 221.75
  Hydrophobic surface: 202.635  Hydrophilic surface: 252.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.