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ENAMINE-ZINC03262797

 MMsINC code: MMs01337711
Type: Neutral
Formula: C11H7F3N2OS
SMILES:   s1ccnc1NC(=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C11H7F3N2OS/c12-11(13,14)8-4-2-1-3-7(8)9(17)16-10-15-5-6-18-10/h1-6H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=57.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.25 g/mol  logS: -3.88279  SlogP: 3.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103739  Sterimol/B1: 2.53043  Sterimol/B2: 2.63483  Sterimol/B3: 2.64129
  Sterimol/B4: 6.42181  Sterimol/L: 13.5124 
 
 Surface and Volume Properties
  Accessible surface: 429.455  Positive charged surface: 183.943  Negative charged surface: 245.513  Volume: 207.875
  Hydrophobic surface: 285.14  Hydrophilic surface: 144.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.