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ASINEX-ZINC00933142

 MMsINC code: MMs00225727
Type: Neutral
Formula: C22H29FN2O4S2
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)C1CCCC1)c1ccc(S(=O)(=O)NC(CC)C)cc1
InChI:   InChI=1/C22H29FN2O4S2/c1-3-17(2)24-30(26,27)20-12-14-21(15-13-20)31(28,29)25(19-9-5-6-10-19)16-18-8-4-7-11-22(18)23/h4,7-8,11-15,17,19,24H,3,5-6,9-10,16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.614 g/mol  logS: -5.01141  SlogP: 4.3024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532706  Sterimol/B1: 2.68438  Sterimol/B2: 4.99935  Sterimol/B3: 5.24546
  Sterimol/B4: 5.27614  Sterimol/L: 19.7936 
 
 Surface and Volume Properties
  Accessible surface: 678.921  Positive charged surface: 393.738  Negative charged surface: 285.183  Volume: 416.75
  Hydrophobic surface: 520.867  Hydrophilic surface: 158.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.