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CHEMDIV-ZINC06809644

 MMsINC code: MMs01037297
Type: Neutral
Formula: C21H13FO5S
SMILES:   S1c2c(OC1=O)c(cc(OC(=O)COc1ccc(F)cc1)c2)-c1ccccc1
InChI:   InChI=1/C21H13FO5S/c22-14-6-8-15(9-7-14)25-12-19(23)26-16-10-17(13-4-2-1-3-5-13)20-18(11-16)28-21(24)27-20/h1-11H,12H2

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Potential Energy
Epot(MMFF94)=113.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.394 g/mol  logS: -7.68551  SlogP: 5.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497409  Sterimol/B1: 2.54795  Sterimol/B2: 3.23262  Sterimol/B3: 3.79377
  Sterimol/B4: 8.72676  Sterimol/L: 19.0581 
 
 Surface and Volume Properties
  Accessible surface: 646.836  Positive charged surface: 304.558  Negative charged surface: 337.786  Volume: 340.75
  Hydrophobic surface: 486.618  Hydrophilic surface: 160.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.