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COMGENEX-ZINC06833170

 MMsINC code: MMs01212439
Type: Neutral
Formula: C22H24F2N2O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCc2ccc(F)cc2)C1c1cc(F)ccc1
InChI:   InChI=1/C22H24F2N2O2S/c1-14(2)10-19(21(28)25-12-15-6-8-17(23)9-7-15)26-20(27)13-29-22(26)16-4-3-5-18(24)11-16/h3-9,11,14,19,22H,10,12-13H2,1-2H3,(H,25,28)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.508 g/mol  logS: -6.53632  SlogP: 4.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184916  Sterimol/B1: 3.78725  Sterimol/B2: 3.78851  Sterimol/B3: 6.18428
  Sterimol/B4: 6.86908  Sterimol/L: 16.5193 
 
 Surface and Volume Properties
  Accessible surface: 643.679  Positive charged surface: 348.984  Negative charged surface: 294.695  Volume: 381.375
  Hydrophobic surface: 514.265  Hydrophilic surface: 129.414
 
 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.