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CHEMBLOCK-ZINC01075138

 MMsINC code: MMs00514064
Type: Neutral
Formula: C18H15F2N5OS
SMILES:   S(CC(=O)Nc1cc(F)c(F)cc1)c1nnc(n1CC=C)-c1cccnc1
InChI:   InChI=1/C18H15F2N5OS/c1-2-8-25-17(12-4-3-7-21-10-12)23-24-18(25)27-11-16(26)22-13-5-6-14(19)15(20)9-13/h2-7,9-10H,1,8,11H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=95.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.414 g/mol  logS: -6.01067  SlogP: 3.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115521  Sterimol/B1: 2.20425  Sterimol/B2: 2.40054  Sterimol/B3: 3.27077
  Sterimol/B4: 8.03979  Sterimol/L: 20.6158 
 
 Surface and Volume Properties
  Accessible surface: 627.326  Positive charged surface: 353.788  Negative charged surface: 273.539  Volume: 334.75
  Hydrophobic surface: 455.413  Hydrophilic surface: 171.913
 
 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.