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PUBCHEM-ZINC01232833

 MMsINC code: MMs02790855
Type: Neutral
Formula: C13H12O4S
SMILES:   S(=O)(=O)(c1ccc(OC)cc1)c1ccc(O)cc1
InChI:   InChI=1/C13H12O4S/c1-17-11-4-8-13(9-5-11)18(15,16)12-6-2-10(14)3-7-12/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -3.03786  SlogP: 2.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122562  Sterimol/B1: 2.65244  Sterimol/B2: 3.04323  Sterimol/B3: 5.20307
  Sterimol/B4: 5.53234  Sterimol/L: 14.6524 
 
 Surface and Volume Properties
  Accessible surface: 467.236  Positive charged surface: 261.446  Negative charged surface: 205.791  Volume: 233
  Hydrophobic surface: 346.711  Hydrophilic surface: 120.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.