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MAYBRIDGE-ZINC01040559

 MMsINC code: MMs02153794
Type: Neutral
Formula: C16H12F3N3OS2
SMILES:   s1cc(nc1Cc1ccsc1)NC(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C16H12F3N3OS2/c17-16(18,19)11-2-1-3-12(7-11)20-15(23)22-13-9-25-14(21-13)6-10-4-5-24-8-10/h1-5,7-9H,6H2,(H2,20,22,23)

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Potential Energy
Epot(MMFF94)=62.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.418 g/mol  logS: -4.77799  SlogP: 5.76967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971494  Sterimol/B1: 3.01309  Sterimol/B2: 4.82004  Sterimol/B3: 5.49877
  Sterimol/B4: 5.57606  Sterimol/L: 15.3897 
 
 Surface and Volume Properties
  Accessible surface: 592.371  Positive charged surface: 249.254  Negative charged surface: 343.117  Volume: 309.75
  Hydrophobic surface: 410.027  Hydrophilic surface: 182.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.