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MAYBRIDGE-ZINC04289148

 MMsINC code: MMs02162992
Type: Ionized
Formula: C12H7F3NO2S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.253 g/mol  logS: -4.77813  SlogP: 2.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13647  Sterimol/B1: 3.14553  Sterimol/B2: 3.43549  Sterimol/B3: 3.48225
  Sterimol/B4: 6.16026  Sterimol/L: 13.1397 
 
 Surface and Volume Properties
  Accessible surface: 429.139  Positive charged surface: 165.459  Negative charged surface: 263.68  Volume: 220.125
  Hydrophobic surface: 219.569  Hydrophilic surface: 209.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02162991
MAYBRIDGE-ZINC04289148