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ENAMINE-ZINC03269785

 MMsINC code: MMs01341842
Type: Neutral
Formula: C13H8F3NO4S
SMILES:   S(=O)(=O)(Nc1cc(F)c(F)cc1)c1cc(cc(F)c1)C(O)=O
InChI:   InChI=1/C13H8F3NO4S/c14-8-3-7(13(18)19)4-10(5-8)22(20,21)17-9-1-2-11(15)12(16)6-9/h1-6,17H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.27 g/mol  logS: -3.90106  SlogP: 2.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248991  Sterimol/B1: 2.85804  Sterimol/B2: 4.81464  Sterimol/B3: 5.41609
  Sterimol/B4: 5.63045  Sterimol/L: 10.7295 
 
 Surface and Volume Properties
  Accessible surface: 478.587  Positive charged surface: 198.528  Negative charged surface: 280.059  Volume: 246.5
  Hydrophobic surface: 303.255  Hydrophilic surface: 175.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01341843
ENAMINE-ZINC03269785