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ASINEX-ZINC00800063

 MMsINC code: MMs00169655
Type: Neutral
Formula: C23H25F3N2O4S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)c1ccc(cc1)C(OCC)=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H25F3N2O4S/c1-2-32-21(30)15-10-12-17(13-11-15)28(22(31)23(24,25)26)19(18-9-6-14-33-18)20(29)27-16-7-4-3-5-8-16/h6,9-14,16,19H,2-5,7-8H2,1H3,(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.523 g/mol  logS: -6.49119  SlogP: 5.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917992  Sterimol/B1: 2.50245  Sterimol/B2: 4.88635  Sterimol/B3: 7.40954
  Sterimol/B4: 7.61569  Sterimol/L: 20.2132 
 
 Surface and Volume Properties
  Accessible surface: 737.011  Positive charged surface: 432.918  Negative charged surface: 304.093  Volume: 422
  Hydrophobic surface: 564.077  Hydrophilic surface: 172.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.