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CHEMSTAR-ZINC00348142

 MMsINC code: MMs01074771
Type: Neutral
Formula: C14H10O6S
SMILES:   S(=O)(=O)(c1ccc(cc1)C(O)=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H10O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.294 g/mol  logS: -3.28823  SlogP: 1.9158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152318  Sterimol/B1: 2.44579  Sterimol/B2: 3.60601  Sterimol/B3: 4.75568
  Sterimol/B4: 5.13755  Sterimol/L: 15.0184 
 
 Surface and Volume Properties
  Accessible surface: 492.26  Positive charged surface: 226.634  Negative charged surface: 265.626  Volume: 251
  Hydrophobic surface: 243.056  Hydrophilic surface: 249.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01074772
CHEMSTAR-ZINC00348142