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CHEMDIV-ZINC03020814

 MMsINC code: MMs00902815
Type: Neutral
Formula: C22H27FN2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NCc2ccc(cc2)C)c(F)cc1
InChI:   InChI=1/C22H27FN2O3S/c1-15-4-6-18(7-5-15)12-24-22(26)20-11-19(8-9-21(20)23)29(27,28)25-13-16(2)10-17(3)14-25/h4-9,11,16-17H,10,12-14H2,1-3H3,(H,24,26)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.533 g/mol  logS: -5.13906  SlogP: 3.99712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702172  Sterimol/B1: 2.21071  Sterimol/B2: 3.83172  Sterimol/B3: 4.1715
  Sterimol/B4: 10.3988  Sterimol/L: 17.0915 
 
 Surface and Volume Properties
  Accessible surface: 697.425  Positive charged surface: 419.618  Negative charged surface: 277.807  Volume: 390.5
  Hydrophobic surface: 565.537  Hydrophilic surface: 131.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.