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PUBCHEM-ZINC00890766

 MMsINC code: MMs02741534
Type: Neutral
Formula: C15H12F4N2O2S
SMILES:   S(CC(OCC)=O)c1nc(cc(n1)C(F)(F)F)-c1ccc(F)cc1
InChI:   InChI=1/C15H12F4N2O2S/c1-2-23-13(22)8-24-14-20-11(7-12(21-14)15(17,18)19)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=59.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.331 g/mol  logS: -6.54589  SlogP: 4.2682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00929239  Sterimol/B1: 2.37591  Sterimol/B2: 2.81255  Sterimol/B3: 4.76488
  Sterimol/B4: 5.70276  Sterimol/L: 19.0241 
 
 Surface and Volume Properties
  Accessible surface: 584.689  Positive charged surface: 269.988  Negative charged surface: 308.731  Volume: 287.875
  Hydrophobic surface: 350.835  Hydrophilic surface: 233.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.