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CHEMBLOCK-ZINC04727603

 MMsINC code: MMs00574612
Type: Neutral
Formula: C17H14F2N4O2S
SMILES:   S(CC(=O)c1ccc(F)cc1F)c1nnc(n1N)COc1ccccc1
InChI:   InChI=1/C17H14F2N4O2S/c18-11-6-7-13(14(19)8-11)15(24)10-26-17-22-21-16(23(17)20)9-25-12-4-2-1-3-5-12/h1-8H,9-10,20H2

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Potential Energy
Epot(MMFF94)=75.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.387 g/mol  logS: -5.92576  SlogP: 3.0905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297343  Sterimol/B1: 3.55465  Sterimol/B2: 3.5723  Sterimol/B3: 3.8131
  Sterimol/B4: 5.00162  Sterimol/L: 21.0269 
 
 Surface and Volume Properties
  Accessible surface: 627.449  Positive charged surface: 315.882  Negative charged surface: 311.567  Volume: 319.875
  Hydrophobic surface: 448.881  Hydrophilic surface: 178.568
 
 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.