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COMGENEX-ZINC04796571

 MMsINC code: MMs01162056
Type: Neutral
Formula: C22H31FN2O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NC(C(C)C)C
InChI:   InChI=1/C22H31FN2O2S/c1-14(2)15(3)24-20(26)19-13-28-22(16-8-5-4-6-9-16)25(19)21(27)17-10-7-11-18(23)12-17/h7,10-12,14-16,19,22H,4-6,8-9,13H2,1-3H3,(H,24,26)/t15-,19+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.566 g/mol  logS: -6.14635  SlogP: 4.4504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121686  Sterimol/B1: 2.20855  Sterimol/B2: 4.16051  Sterimol/B3: 6.53644
  Sterimol/B4: 7.45113  Sterimol/L: 16.2942 
 
 Surface and Volume Properties
  Accessible surface: 641.774  Positive charged surface: 416.315  Negative charged surface: 225.459  Volume: 391.875
  Hydrophobic surface: 519.032  Hydrophilic surface: 122.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.