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ENAMINE-ZINC00754489

 MMsINC code: MMs01235651
Type: Neutral
Formula: C16H14O8S
SMILES:   S(=O)(=O)(c1ccc(OCC(O)=O)cc1)c1ccc(OCC(O)=O)cc1
InChI:   InChI=1/C16H14O8S/c17-15(18)9-23-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)24-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=79.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.346 g/mol  logS: -3.44187  SlogP: 1.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830412  Sterimol/B1: 2.48306  Sterimol/B2: 4.75938  Sterimol/B3: 4.84704
  Sterimol/B4: 5.95509  Sterimol/L: 18.8408 
 
 Surface and Volume Properties
  Accessible surface: 594.432  Positive charged surface: 304.608  Negative charged surface: 289.824  Volume: 299.5
  Hydrophobic surface: 314.696  Hydrophilic surface: 279.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs01235652
ENAMINE-ZINC00754489