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IFLAB-ZINC05147287

 MMsINC code: MMs02073088
Type: Neutral
Formula: C22H18FN3OS
SMILES:   S1C=C(n2cc(nc12)-c1ccc(F)cc1)CC(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C22H18FN3OS/c23-17-9-7-15(8-10-17)19-13-26-18(14-28-22(26)24-19)12-21(27)25-11-3-5-16-4-1-2-6-20(16)25/h1-2,4,6-10,13-14H,3,5,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.47 g/mol  logS: -6.24566  SlogP: 4.96277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138453  Sterimol/B1: 2.93119  Sterimol/B2: 3.55447  Sterimol/B3: 7.14427
  Sterimol/B4: 7.91247  Sterimol/L: 16.5703 
 
 Surface and Volume Properties
  Accessible surface: 634.043  Positive charged surface: 338.725  Negative charged surface: 295.318  Volume: 358.5
  Hydrophobic surface: 582.768  Hydrophilic surface: 51.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.