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MAYBRIDGE-ZINC04371391

 MMsINC code: MMs02172344
Type: Neutral
Formula: C22H16F2O3S
SMILES:   S(C(CC(=O)c1cc(F)ccc1)c1ccc(F)cc1)c1ccccc1C(O)=O
InChI:   InChI=1/C22H16F2O3S/c23-16-10-8-14(9-11-16)21(13-19(25)15-4-3-5-17(24)12-15)28-20-7-2-1-6-18(20)22(26)27/h1-12,21H,13H2,(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.429 g/mol  logS: -6.71471  SlogP: 5.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135379  Sterimol/B1: 2.90148  Sterimol/B2: 3.96267  Sterimol/B3: 5.57631
  Sterimol/B4: 8.18455  Sterimol/L: 16.1288 
 
 Surface and Volume Properties
  Accessible surface: 622.247  Positive charged surface: 315.564  Negative charged surface: 306.682  Volume: 352
  Hydrophobic surface: 502.742  Hydrophilic surface: 119.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02172345
MAYBRIDGE-ZINC04371391