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AURORAFEINCHEMIE-ZINC03953793

 MMsINC code: MMs00458418
Type: Neutral
Formula: C17H13F3N2S
SMILES:   s1cc(nc1Nc1cc(ccc1)C(F)(F)F)-c1ccc(cc1)C
InChI:   InChI=1/C17H13F3N2S/c1-11-5-7-12(8-6-11)15-10-23-16(22-15)21-14-4-2-3-13(9-14)17(18,19)20/h2-10H,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=85.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.365 g/mol  logS: -6.40222  SlogP: 6.19242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175513  Sterimol/B1: 2.80904  Sterimol/B2: 3.21092  Sterimol/B3: 3.52817
  Sterimol/B4: 4.77684  Sterimol/L: 18.3728 
 
 Surface and Volume Properties
  Accessible surface: 556.237  Positive charged surface: 247.521  Negative charged surface: 308.716  Volume: 290.125
  Hydrophobic surface: 410.485  Hydrophilic surface: 145.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.