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CHEMBLOCK-ZINC01423200

 MMsINC code: MMs00519532
Type: Neutral
Formula: C11H10FN3OS
SMILES:   s1c(C(=O)C)c(nc1Nc1ccccc1F)N
InChI:   InChI=1/C11H10FN3OS/c1-6(16)9-10(13)15-11(17-9)14-8-5-3-2-4-7(8)12/h2-5H,13H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=43.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -3.26888  SlogP: 2.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00834037  Sterimol/B1: 2.21387  Sterimol/B2: 2.47226  Sterimol/B3: 3.22366
  Sterimol/B4: 5.23811  Sterimol/L: 14.2773 
 
 Surface and Volume Properties
  Accessible surface: 439.495  Positive charged surface: 235.855  Negative charged surface: 203.64  Volume: 215.125
  Hydrophobic surface: 307.937  Hydrophilic surface: 131.558
 
 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.