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ENAMINE-ZINC00090144

 MMsINC code: MMs01223710
Type: Neutral
Formula: C15H11F2N5OS
SMILES:   S(CC(=O)Nc1c(F)cccc1F)c1nnnn1-c1ccccc1
InChI:   InChI=1/C15H11F2N5OS/c16-11-7-4-8-12(17)14(11)18-13(23)9-24-15-19-20-21-22(15)10-5-2-1-3-6-10/h1-8H,9H2,(H,18,23)

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Potential Energy
Epot(MMFF94)=110.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.349 g/mol  logS: -5.26286  SlogP: 2.6713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509075  Sterimol/B1: 2.43179  Sterimol/B2: 3.75554  Sterimol/B3: 3.98588
  Sterimol/B4: 7.5796  Sterimol/L: 17.2303 
 
 Surface and Volume Properties
  Accessible surface: 560.189  Positive charged surface: 246.02  Negative charged surface: 281.014  Volume: 290.375
  Hydrophobic surface: 447.144  Hydrophilic surface: 113.045
 
 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.