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ENAMINE-ZINC01795952

 MMsINC code: MMs01244462
Type: Ionized
Formula: C11H11F3NO4S-
SMILES:   S(=O)(=O)(NCCCC(=O)[O-])c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C11H12F3NO4S/c12-11(13,14)8-3-1-4-9(7-8)20(18,19)15-6-2-5-10(16)17/h1,3-4,7,15H,2,5-6H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.96006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.272 g/mol  logS: -2.61939  SlogP: 0.8253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151486  Sterimol/B1: 2.52877  Sterimol/B2: 3.96197  Sterimol/B3: 5.07038
  Sterimol/B4: 6.35374  Sterimol/L: 14.5826 
 
 Surface and Volume Properties
  Accessible surface: 495.919  Positive charged surface: 196.346  Negative charged surface: 299.573  Volume: 235.75
  Hydrophobic surface: 208.886  Hydrophilic surface: 287.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01244461
ENAMINE-ZINC01795952