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IFLAB-ZINC05204112

 MMsINC code: MMs02079457
Type: Neutral
Formula: C16H12FN3O3S2
SMILES:   s1ccnc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChI:   InChI=1/C16H12FN3O3S2/c17-12-3-7-14(8-4-12)25(22,23)20-13-5-1-11(2-6-13)15(21)19-16-18-9-10-24-16/h1-10,20H,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=60.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.42 g/mol  logS: -4.78306  SlogP: 3.3353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953752  Sterimol/B1: 2.48472  Sterimol/B2: 3.07116  Sterimol/B3: 5.76341
  Sterimol/B4: 6.81621  Sterimol/L: 16.4997 
 
 Surface and Volume Properties
  Accessible surface: 574.863  Positive charged surface: 280.626  Negative charged surface: 294.237  Volume: 307.5
  Hydrophobic surface: 422.206  Hydrophilic surface: 152.657
 
 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.