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MAYBRIDGE-ZINC04289148

 MMsINC code: MMs02162991
Type: Neutral
Formula: C12H8F3NO2S
SMILES:   s1c(C(F)(F)F)c(-c2ccccc2)c(N)c1C(O)=O
InChI:   InChI=1/C12H8F3NO2S/c13-12(14,15)10-7(6-4-2-1-3-5-6)8(16)9(19-10)11(17)18/h1-5H,16H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=46.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.261 g/mol  logS: -4.51768  SlogP: 4.0258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102182  Sterimol/B1: 2.97176  Sterimol/B2: 3.24498  Sterimol/B3: 3.34308
  Sterimol/B4: 6.11349  Sterimol/L: 13.3743 
 
 Surface and Volume Properties
  Accessible surface: 435.189  Positive charged surface: 183.303  Negative charged surface: 251.885  Volume: 220.75
  Hydrophobic surface: 218.825  Hydrophilic surface: 216.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02162992
MAYBRIDGE-ZINC04289148