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ASINEX-ZINC04894944

 MMsINC code: MMs00397484
Type: Neutral
Formula: C20H18FN3OS
SMILES:   S(CC(=O)NCC=C)c1nc(nc2c1cc(cc2)C)-c1ccc(F)cc1
InChI:   InChI=1/C20H18FN3OS/c1-3-10-22-18(25)12-26-20-16-11-13(2)4-9-17(16)23-19(24-20)14-5-7-15(21)8-6-14/h3-9,11H,1,10,12H2,2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=58.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.448 g/mol  logS: -7.59044  SlogP: 4.13862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126632  Sterimol/B1: 2.05452  Sterimol/B2: 2.66497  Sterimol/B3: 2.83375
  Sterimol/B4: 12.7834  Sterimol/L: 17.4119 
 
 Surface and Volume Properties
  Accessible surface: 649.124  Positive charged surface: 348.55  Negative charged surface: 289.953  Volume: 344.375
  Hydrophobic surface: 483.853  Hydrophilic surface: 165.271
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.