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PUBCHEM-ZINC01405100

 MMsINC code: MMs02800987
Type: Neutral
Formula: C20H15FN4OS
SMILES:   s1cc(nc1-n1nc(cc1NC(=O)C)-c1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C20H15FN4OS/c1-13(26)22-19-11-17(14-5-3-2-4-6-14)24-25(19)20-23-18(12-27-20)15-7-9-16(21)10-8-15/h2-12H,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.431 g/mol  logS: -6.61621  SlogP: 4.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00222869  Sterimol/B1: 1.969  Sterimol/B2: 2.19142  Sterimol/B3: 2.51184
  Sterimol/B4: 11.7364  Sterimol/L: 17.2314 
 
 Surface and Volume Properties
  Accessible surface: 630.344  Positive charged surface: 300.161  Negative charged surface: 330.184  Volume: 339
  Hydrophobic surface: 557.994  Hydrophilic surface: 72.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.