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ENAMINE-ZINC04934006

 MMsINC code: MMs01566668
Type: Neutral
Formula: C22H13FN2S2
SMILES:   s1c2c(nc1C(=Cc1cc(F)ccc1)c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C22H13FN2S2/c23-15-7-5-6-14(12-15)13-16(21-24-17-8-1-3-10-19(17)26-21)22-25-18-9-2-4-11-20(18)27-22/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.49 g/mol  logS: -6.73849  SlogP: 6.45129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278373  Sterimol/B1: 3.05353  Sterimol/B2: 3.55582  Sterimol/B3: 5.58565
  Sterimol/B4: 6.55596  Sterimol/L: 16.3021 
 
 Surface and Volume Properties
  Accessible surface: 594.494  Positive charged surface: 303.643  Negative charged surface: 290.851  Volume: 345.75
  Hydrophobic surface: 557.435  Hydrophilic surface: 37.059
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.