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COMGENEX-ZINC06835967

 MMsINC code: MMs01214652
Type: Neutral
Formula: C20H21FN2O3S
SMILES:   S1CC(=O)N(C(C(=O)NCc2ccc(F)cc2)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C20H21FN2O3S/c1-13(19(25)22-11-14-3-7-16(21)8-4-14)23-18(24)12-27-20(23)15-5-9-17(26-2)10-6-15/h3-10,13,20H,11-12H2,1-2H3,(H,22,25)/t13-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.463 g/mol  logS: -5.05951  SlogP: 3.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116276  Sterimol/B1: 2.07786  Sterimol/B2: 5.89604  Sterimol/B3: 6.04271
  Sterimol/B4: 6.56772  Sterimol/L: 16.1383 
 
 Surface and Volume Properties
  Accessible surface: 641.456  Positive charged surface: 393.693  Negative charged surface: 247.763  Volume: 358.625
  Hydrophobic surface: 516.459  Hydrophilic surface: 124.997
 
 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.