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ENAMINE-ZINC00074635

 MMsINC code: MMs01223145
Type: Ionized
Formula: C13H9FNO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccccc1F
InChI:   InChI=1/C13H10FNO4S/c14-10-6-2-4-8-12(10)20(18,19)15-11-7-3-1-5-9(11)13(16)17/h1-8,15H,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.282 g/mol  logS: -3.57155  SlogP: 0.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.450024  Sterimol/B1: 2.9179  Sterimol/B2: 3.74966  Sterimol/B3: 5.35324
  Sterimol/B4: 5.97504  Sterimol/L: 10.5492 
 
 Surface and Volume Properties
  Accessible surface: 433.516  Positive charged surface: 182.831  Negative charged surface: 250.685  Volume: 236.625
  Hydrophobic surface: 296.953  Hydrophilic surface: 136.563
 
 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:


MMs01223144
ENAMINE-ZINC00074635