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PUBCHEM-ZINC00574013

 MMsINC code: MMs02707619
Type: Neutral
Formula: C12H11FN2OS
SMILES:   s1c(C(=O)C)c(nc1Nc1ccc(F)cc1)C
InChI:   InChI=1/C12H11FN2OS/c1-7-11(8(2)16)17-12(14-7)15-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=47.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.297 g/mol  logS: -3.55013  SlogP: 3.53682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282021  Sterimol/B1: 2.10977  Sterimol/B2: 2.55749  Sterimol/B3: 3.21225
  Sterimol/B4: 6.13325  Sterimol/L: 14.4541 
 
 Surface and Volume Properties
  Accessible surface: 445.795  Positive charged surface: 234.723  Negative charged surface: 211.073  Volume: 222.25
  Hydrophobic surface: 382.139  Hydrophilic surface: 63.656
 
 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.