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COMGENEX-ZINC06836322

 MMsINC code: MMs01214965
Type: Neutral
Formula: C20H27FN2O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NCCC
InChI:   InChI=1/C20H27FN2O2S/c1-2-11-22-18(24)17-13-26-20(14-7-4-3-5-8-14)23(17)19(25)15-9-6-10-16(21)12-15/h6,9-10,12,14,17,20H,2-5,7-8,11,13H2,1H3,(H,22,24)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.512 g/mol  logS: -5.61737  SlogP: 3.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112741  Sterimol/B1: 3.19054  Sterimol/B2: 5.00648  Sterimol/B3: 5.37083
  Sterimol/B4: 6.3672  Sterimol/L: 16.1262 
 
 Surface and Volume Properties
  Accessible surface: 611.379  Positive charged surface: 401.564  Negative charged surface: 209.815  Volume: 355
  Hydrophobic surface: 503.386  Hydrophilic surface: 107.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.