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ASINEX-ZINC04161650

 MMsINC code: MMs00312870
Type: Neutral
Formula: C21H18FN3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(F)cc2)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H18FN3S/c1-13(2)14-5-7-15(8-6-14)21-23-18-10-9-16(22)12-17(18)20(24-25-21)19-4-3-11-26-19/h3-13H,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=130.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -7.48399  SlogP: 5.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553792  Sterimol/B1: 2.21054  Sterimol/B2: 4.86896  Sterimol/B3: 5.16858
  Sterimol/B4: 7.30159  Sterimol/L: 17.0954 
 
 Surface and Volume Properties
  Accessible surface: 615.768  Positive charged surface: 328.623  Negative charged surface: 287.145  Volume: 343.125
  Hydrophobic surface: 530.24  Hydrophilic surface: 85.528
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.