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ASINEX-ZINC00901389

 MMsINC code: MMs00212625
Type: Neutral
Formula: C18H14F3N3OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2ccc(cc2)C)nc(c1)C(F)(F)F
InChI:   InChI=1/C18H14F3N3OS2/c1-11-4-6-12(7-5-11)22-16(25)10-27-17-23-13(14-3-2-8-26-14)9-15(24-17)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=80.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.456 g/mol  logS: -7.60843  SlogP: 5.57462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111017  Sterimol/B1: 2.65443  Sterimol/B2: 2.79941  Sterimol/B3: 4.09696
  Sterimol/B4: 6.69063  Sterimol/L: 20.9314 
 
 Surface and Volume Properties
  Accessible surface: 651.867  Positive charged surface: 282.727  Negative charged surface: 369.14  Volume: 342
  Hydrophobic surface: 442.454  Hydrophilic surface: 209.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.