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ASINEX-ZINC00917532

 MMsINC code: MMs00219329
Type: Neutral
Formula: C17H14FN3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChI:   InChI=1/C17H14FN3O3S2/c18-13-3-1-12(2-4-13)11-16(22)20-14-5-7-15(8-6-14)26(23,24)21-17-19-9-10-25-17/h1-10H,11H2,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.447 g/mol  logS: -4.84453  SlogP: 3.26417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596531  Sterimol/B1: 2.82455  Sterimol/B2: 4.05355  Sterimol/B3: 4.91205
  Sterimol/B4: 5.56888  Sterimol/L: 18.3804 
 
 Surface and Volume Properties
  Accessible surface: 604.495  Positive charged surface: 321.394  Negative charged surface: 283.101  Volume: 323.5
  Hydrophobic surface: 452.099  Hydrophilic surface: 152.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.