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PUBCHEM-ZINC01329341

 MMsINC code: MMs02797277
Type: Neutral
Formula: C22H29FN2O4S2
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C(CC)C)cc1
InChI:   InChI=1/C22H29FN2O4S2/c1-3-17(2)25(16-18-8-10-19(23)11-9-18)31(28,29)22-14-12-21(13-15-22)30(26,27)24-20-6-4-5-7-20/h8-15,17,20,24H,3-7,16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3989 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: 0.0890849  Sterimol/B1: 2.26444  Sterimol/B2: 4.32607  Sterimol/B3: 4.54255
  Sterimol/B4: 9.89034  Sterimol/L: 17.0342 
 
 Surface and Volume Properties
  Accessible surface: 676.388  Positive charged surface: 390.542  Negative charged surface: 285.846  Volume: 420.375
  Hydrophobic surface: 516.943  Hydrophilic surface: 159.445
 
 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.