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ENAMINE-ZINC02628180

 MMsINC code: MMs01260348
Type: Neutral
Formula: C18H18FN3OS
SMILES:   S(CCOc1ccccc1F)c1nnc(n1C)-c1ccccc1C
InChI:   InChI=1/C18H18FN3OS/c1-13-7-3-4-8-14(13)17-20-21-18(22(17)2)24-12-11-23-16-10-6-5-9-15(16)19/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -6.79981  SlogP: 4.45992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188972  Sterimol/B1: 2.24003  Sterimol/B2: 2.37141  Sterimol/B3: 3.77604
  Sterimol/B4: 6.63395  Sterimol/L: 20.5219 
 
 Surface and Volume Properties
  Accessible surface: 614.419  Positive charged surface: 359.432  Negative charged surface: 254.988  Volume: 321.875
  Hydrophobic surface: 543.761  Hydrophilic surface: 70.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.