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ENAMINE-ZINC06223575

 MMsINC code: MMs01659801
Type: Neutral
Formula: C14H11F3N2OS
SMILES:   s1c(cnc1NC(=O)\C=C\c1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C14H11F3N2OS/c1-9-8-18-13(21-9)19-12(20)6-5-10-3-2-4-11(7-10)14(15,16)17/h2-8H,1H3,(H,18,19,20)/b6-5+

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Potential Energy
Epot(MMFF94)=57.8064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.315 g/mol  logS: -4.702  SlogP: 4.43372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00571056  Sterimol/B1: 2.63421  Sterimol/B2: 2.64207  Sterimol/B3: 3.64421
  Sterimol/B4: 4.44782  Sterimol/L: 18.2414 
 
 Surface and Volume Properties
  Accessible surface: 531.985  Positive charged surface: 237.154  Negative charged surface: 294.831  Volume: 261.625
  Hydrophobic surface: 357.855  Hydrophilic surface: 174.13
 
 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.