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ENAMINE-ZINC04206351

 MMsINC code: MMs01534156
Type: Ionized
Formula: C12H14F2NO4S-
SMILES:   S(=O)(=O)(NCCCCCC(=O)[O-])c1cc(F)c(F)cc1
InChI:   InChI=1/C12H15F2NO4S/c13-10-6-5-9(8-11(10)14)20(18,19)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.38122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.309 g/mol  logS: -2.55634  SlogP: 0.5534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804972  Sterimol/B1: 2.87348  Sterimol/B2: 4.45552  Sterimol/B3: 4.79097
  Sterimol/B4: 5.02901  Sterimol/L: 15.6735 
 
 Surface and Volume Properties
  Accessible surface: 516.283  Positive charged surface: 256.84  Negative charged surface: 259.443  Volume: 252.5
  Hydrophobic surface: 331.97  Hydrophilic surface: 184.313
 
 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:


MMs01534155
ENAMINE-ZINC04206351