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ASINEX-ZINC01333796

 MMsINC code: MMs00238352
Type: Neutral
Formula: C22H25FN2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(F)cc1)C1CC1
InChI:   InChI=1/C22H25FN2O2S/c23-16-9-7-15(8-10-16)21(22(27)24-17-4-1-2-5-17)25(18-11-12-18)20(26)14-19-6-3-13-28-19/h3,6-10,13,17-18,21H,1-2,4-5,11-12,14H2,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.518 g/mol  logS: -5.03691  SlogP: 4.31627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209985  Sterimol/B1: 2.88142  Sterimol/B2: 4.56105  Sterimol/B3: 6.37281
  Sterimol/B4: 8.4653  Sterimol/L: 16.9993 
 
 Surface and Volume Properties
  Accessible surface: 658.276  Positive charged surface: 384.863  Negative charged surface: 273.413  Volume: 383
  Hydrophobic surface: 589.792  Hydrophilic surface: 68.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.