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CHEMDIV-ZINC05426710

 MMsINC code: MMs00996090
Type: Neutral
Formula: C22H16O6S
SMILES:   S1c2c(OC1=O)c(cc(OC(=O)COc1ccccc1OC)c2)-c1ccccc1
InChI:   InChI=1/C22H16O6S/c1-25-17-9-5-6-10-18(17)26-13-20(23)27-15-11-16(14-7-3-2-4-8-14)21-19(12-15)29-22(24)28-21/h2-12H,13H2,1H3

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Potential Energy
Epot(MMFF94)=134.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.43 g/mol  logS: -7.44091  SlogP: 4.9511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089709  Sterimol/B1: 2.22706  Sterimol/B2: 4.7952  Sterimol/B3: 6.23455
  Sterimol/B4: 6.54748  Sterimol/L: 18.1691 
 
 Surface and Volume Properties
  Accessible surface: 689.956  Positive charged surface: 378.899  Negative charged surface: 305.762  Volume: 363.5
  Hydrophobic surface: 523.422  Hydrophilic surface: 166.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.