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CHEMBLOCK-ZINC01431572

 MMsINC code: MMs00524020
Type: Neutral
Formula: C22H27FN2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(cc1)C(C)(C)C)c1ccc(F)cc1
InChI:   InChI=1/C22H27FN2O3S/c1-22(2,3)17-8-6-16(7-9-17)15-24-21(26)20-5-4-14-25(20)29(27,28)19-12-10-18(23)11-13-19/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.533 g/mol  logS: -6.10585  SlogP: 3.8591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614403  Sterimol/B1: 3.34242  Sterimol/B2: 4.27251  Sterimol/B3: 4.52869
  Sterimol/B4: 6.31336  Sterimol/L: 19.4935 
 
 Surface and Volume Properties
  Accessible surface: 692.311  Positive charged surface: 414.447  Negative charged surface: 277.863  Volume: 393.125
  Hydrophobic surface: 558.628  Hydrophilic surface: 133.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.