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COMGENEX-ZINC06835971

 MMsINC code: MMs01214655
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.473 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: 0.0975386  Sterimol/B1: 2.36785  Sterimol/B2: 4.60811  Sterimol/B3: 5.7595
  Sterimol/B4: 6.28147  Sterimol/L: 17.8923 
 
 Surface and Volume Properties
  Accessible surface: 640.129  Positive charged surface: 381.835  Negative charged surface: 258.294  Volume: 359.625
  Hydrophobic surface: 511.071  Hydrophilic surface: 129.058
 
 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.