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PUBCHEM-ZINC06567169

 MMsINC code: MMs03801166
Type: Neutral
Formula: C15H12F3N3OS
SMILES:   s1cccc1C(F)(F)C(O)(Cn1ncnc1)c1ccc(F)cc1
InChI:   InChI=1/C15H12F3N3OS/c16-12-5-3-11(4-6-12)14(22,8-21-10-19-9-20-21)15(17,18)13-2-1-7-23-13/h1-7,9-10,22H,8H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=91.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.341 g/mol  logS: -4.01564  SlogP: 4.0479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214319  Sterimol/B1: 3.35528  Sterimol/B2: 4.08007  Sterimol/B3: 4.09232
  Sterimol/B4: 5.41021  Sterimol/L: 13.9166 
 
 Surface and Volume Properties
  Accessible surface: 499.48  Positive charged surface: 251.984  Negative charged surface: 247.496  Volume: 278.5
  Hydrophobic surface: 378.197  Hydrophilic surface: 121.283
 
 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.