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NIH-ZINC00429650

 MMsINC code: MMs02521503
Type: Neutral
Formula: C10H8F3N3O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(F)(F)F)c1nc[nH]c1
InChI:   InChI=1/C10H8F3N3O2S/c11-10(12,13)7-1-3-8(4-2-7)16-19(17,18)9-5-14-6-15-9/h1-6,16H,(H,14,15)

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Potential Energy
Epot(MMFF94)=79.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.253 g/mol  logS: -3.01875  SlogP: 2.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598119  Sterimol/B1: 2.64184  Sterimol/B2: 3.5019  Sterimol/B3: 4.05799
  Sterimol/B4: 5.51047  Sterimol/L: 12.2634 
 
 Surface and Volume Properties
  Accessible surface: 436.56  Positive charged surface: 186.923  Negative charged surface: 249.637  Volume: 213.75
  Hydrophobic surface: 184.383  Hydrophilic surface: 252.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.