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PUBCHEM-ZINC03855739

 MMsINC code: MMs03077935
Type: Ionized
Formula: C13H9FNO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc(F)ccc1
InChI:   InChI=1/C13H10FNO4S/c14-10-2-1-3-12(8-10)20(18,19)15-11-6-4-9(5-7-11)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)=25.4953 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: 0.289868  Sterimol/B1: 2.74594  Sterimol/B2: 3.47508  Sterimol/B3: 4.92668
  Sterimol/B4: 6.02367  Sterimol/L: 11.5909 
 
 Surface and Volume Properties
  Accessible surface: 468.039  Positive charged surface: 191.394  Negative charged surface: 276.644  Volume: 240.375
  Hydrophobic surface: 291.479  Hydrophilic surface: 176.56
 
 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:


MMs03077934
PUBCHEM-ZINC03855739