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ASINEX-ZINC04125865

 MMsINC code: MMs00306032
Type: Ionized
Formula: C21H22FN2O4S+
SMILES:   s1cccc1/C(/O)=C\1/C(N(CC[NH+]2CCOCC2)C(=O)C/1=O)c1ccccc1F
InChI:   InChI=1/C21H21FN2O4S/c22-15-5-2-1-4-14(15)18-17(19(25)16-6-3-13-29-16)20(26)21(27)24(18)8-7-23-9-11-28-12-10-23/h1-6,13,18,25H,7-12H2/p+1/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -4.12923  SlogP: 1.3195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138662  Sterimol/B1: 2.57254  Sterimol/B2: 3.65294  Sterimol/B3: 6.79481
  Sterimol/B4: 7.41332  Sterimol/L: 15.6529 
 
 Surface and Volume Properties
  Accessible surface: 618.904  Positive charged surface: 388.353  Negative charged surface: 230.552  Volume: 376.25
  Hydrophobic surface: 468.753  Hydrophilic surface: 150.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00306025
ASINEX-ZINC04125865