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PUBCHEM-ZINC00602681

 MMsINC code: MMs02711521
Type: Neutral
Formula: C15H11F4N3OS
SMILES:   s1cccc1C(F)(F)C(O)(Cn1ncnc1)c1ccc(F)cc1F
InChI:   InChI=1/C15H11F4N3OS/c16-10-3-4-11(12(17)6-10)14(23,7-22-9-20-8-21-22)15(18,19)13-2-1-5-24-13/h1-6,8-9,23H,7H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=90.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.331 g/mol  logS: -4.31062  SlogP: 4.187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201925  Sterimol/B1: 2.7715  Sterimol/B2: 3.32078  Sterimol/B3: 4.57371
  Sterimol/B4: 6.86729  Sterimol/L: 12.7925 
 
 Surface and Volume Properties
  Accessible surface: 490.842  Positive charged surface: 253.569  Negative charged surface: 237.273  Volume: 281.875
  Hydrophobic surface: 383.937  Hydrophilic surface: 106.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.