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IFLAB-ZINC02708805

 MMsINC code: MMs01997743
Type: Neutral
Formula: C9H7FN2OS
SMILES:   S1C/C(/NC1=O)=N/c1ccc(F)cc1
InChI:   InChI=1/C9H7FN2OS/c10-6-1-3-7(4-2-6)11-8-5-14-9(13)12-8/h1-4H,5H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=16.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.232 g/mol  logS: -3.56071  SlogP: 2.3121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637243  Sterimol/B1: 2.5082  Sterimol/B2: 2.70513  Sterimol/B3: 3.07965
  Sterimol/B4: 5.69359  Sterimol/L: 12.1794 
 
 Surface and Volume Properties
  Accessible surface: 379.113  Positive charged surface: 178.68  Negative charged surface: 200.433  Volume: 175.5
  Hydrophobic surface: 245.031  Hydrophilic surface: 134.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.