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KEYORGANICS-ZINC01402582

 MMsINC code: MMs02107518
Type: Neutral
Formula: C14H16FN3OS
SMILES:   s1c(C(=O)c2ccc(F)cc2)c(nc1NC(C)(C)C)N
InChI:   InChI=1/C14H16FN3OS/c1-14(2,3)18-13-17-12(16)11(20-13)10(19)8-4-6-9(15)7-5-8/h4-7H,16H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=55.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -4.18719  SlogP: 3.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049335  Sterimol/B1: 2.26203  Sterimol/B2: 4.47153  Sterimol/B3: 4.89368
  Sterimol/B4: 4.93003  Sterimol/L: 15.2847 
 
 Surface and Volume Properties
  Accessible surface: 503.506  Positive charged surface: 288.596  Negative charged surface: 214.91  Volume: 265.875
  Hydrophobic surface: 335.677  Hydrophilic surface: 167.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.