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PUBCHEM-ZINC01535101

 MMsINC code: MMs02813870
Type: Ionized
Formula: C22H27FN3O6S-
SMILES:   S(=O)(=O)(N(C)c1nc(-c2ccc(F)cc2)c(\C=C\C(O)CC(O)CC(=O)[O-])c
(n1)C(C)C)C
InChI:   InChI=1/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/p-1/b10-9+/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.537 g/mol  logS: -4.62441  SlogP: 1.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147601  Sterimol/B1: 2.25029  Sterimol/B2: 2.85237  Sterimol/B3: 7.33776
  Sterimol/B4: 11.1067  Sterimol/L: 17.8634 
 
 Surface and Volume Properties
  Accessible surface: 750.076  Positive charged surface: 431.775  Negative charged surface: 318.02  Volume: 430.375
  Hydrophobic surface: 482.395  Hydrophilic surface: 267.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 2  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: 0
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Parent related molecule:


MMs02813869
PUBCHEM-ZINC01535101