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ENAMINE-ZINC05615232

 MMsINC code: MMs01627897
Type: Neutral
Formula: C18H16FN3O2S2
SMILES:   s1c(nnc1SCc1ccccc1F)NC(=O)Cc1cc(OC)ccc1
InChI:   InChI=1/C18H16FN3O2S2/c1-24-14-7-4-5-12(9-14)10-16(23)20-17-21-22-18(26-17)25-11-13-6-2-3-8-15(13)19/h2-9H,10-11H2,1H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.475 g/mol  logS: -7.09095  SlogP: 4.42567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419018  Sterimol/B1: 2.21821  Sterimol/B2: 2.95563  Sterimol/B3: 4.85515
  Sterimol/B4: 7.78291  Sterimol/L: 21.0672 
 
 Surface and Volume Properties
  Accessible surface: 662.718  Positive charged surface: 369.707  Negative charged surface: 293.011  Volume: 343.25
  Hydrophobic surface: 520.061  Hydrophilic surface: 142.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.