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IBS-ZINC05499173

 MMsINC code: MMs01953765
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1CC)COc1ccccc1
InChI:   InChI=1/C19H18FN3O2S/c1-2-23-18(12-25-16-6-4-3-5-7-16)21-22-19(23)26-13-17(24)14-8-10-15(20)11-9-14/h3-11H,2,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=70.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -5.87207  SlogP: 4.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033427  Sterimol/B1: 2.39472  Sterimol/B2: 2.77667  Sterimol/B3: 4.09535
  Sterimol/B4: 7.55619  Sterimol/L: 21.0434 
 
 Surface and Volume Properties
  Accessible surface: 642.417  Positive charged surface: 337.746  Negative charged surface: 304.671  Volume: 342
  Hydrophobic surface: 507.653  Hydrophilic surface: 134.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.