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CHEMBLOCK-ZINC02941703

 MMsINC code: MMs00534577
Type: Neutral
Formula: C22H28F3NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C22H28F3NO2S/c1-13(2)16-10-19(14(3)4)21(20(11-16)15(5)6)29(27,28)26-18-9-7-8-17(12-18)22(23,24)25/h7-15,26H,1-6H3

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Potential Energy
Epot(MMFF94)=132.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.531 g/mol  logS: -7.98945  SlogP: 7.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.456806  Sterimol/B1: 3.04422  Sterimol/B2: 4.42845  Sterimol/B3: 5.89534
  Sterimol/B4: 8.15127  Sterimol/L: 13.0539 
 
 Surface and Volume Properties
  Accessible surface: 632.808  Positive charged surface: 348.124  Negative charged surface: 284.684  Volume: 390.75
  Hydrophobic surface: 370.99  Hydrophilic surface: 261.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.