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COMGENEX-ZINC06836058

 MMsINC code: MMs01214736
Type: Neutral
Formula: C20H21FN2O2S
SMILES:   S1CC(=O)N(C(C(=O)NC(C)C)c2ccccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C20H21FN2O2S/c1-13(2)22-19(25)18(14-6-4-3-5-7-14)23-17(24)12-26-20(23)15-8-10-16(21)11-9-15/h3-11,13,18,20H,12H2,1-2H3,(H,22,25)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.464 g/mol  logS: -5.33634  SlogP: 3.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216602  Sterimol/B1: 4.60581  Sterimol/B2: 4.71178  Sterimol/B3: 5.08686
  Sterimol/B4: 6.39483  Sterimol/L: 14.9316 
 
 Surface and Volume Properties
  Accessible surface: 583.388  Positive charged surface: 338.262  Negative charged surface: 245.125  Volume: 345.625
  Hydrophobic surface: 454.314  Hydrophilic surface: 129.074
 
 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.