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PUBCHEM-ZINC06045450

 MMsINC code: MMs03511960
Type: Neutral
Formula: C20H19FN4O3S
SMILES:   S(CC(=O)Nc1ccccc1N1CCOCC1)c1oc(nn1)-c1cc(F)ccc1
InChI:   InChI=1/C20H19FN4O3S/c21-15-5-3-4-14(12-15)19-23-24-20(28-19)29-13-18(26)22-16-6-1-2-7-17(16)25-8-10-27-11-9-25/h1-7,12H,8-11,13H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -7.48535  SlogP: 3.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267157  Sterimol/B1: 2.55994  Sterimol/B2: 3.26175  Sterimol/B3: 4.08468
  Sterimol/B4: 8.54456  Sterimol/L: 20.0963 
 
 Surface and Volume Properties
  Accessible surface: 675.083  Positive charged surface: 400.675  Negative charged surface: 274.408  Volume: 364.125
  Hydrophobic surface: 517.883  Hydrophilic surface: 157.2
 
 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.