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ASINEX-ZINC00381828

 MMsINC code: MMs00127734
Type: Ionized
Formula: C9H9FNO4S-
SMILES:   S(=O)(=O)(N(CC(=O)[O-])C)c1ccc(F)cc1
InChI:   InChI=1/C9H10FNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.238 g/mol  logS: -1.84971  SlogP: -0.8039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20097  Sterimol/B1: 2.39982  Sterimol/B2: 3.48572  Sterimol/B3: 4.80996
  Sterimol/B4: 5.46044  Sterimol/L: 12.172 
 
 Surface and Volume Properties
  Accessible surface: 404.057  Positive charged surface: 181.024  Negative charged surface: 223.033  Volume: 197.75
  Hydrophobic surface: 253.066  Hydrophilic surface: 150.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00127733
ASINEX-ZINC00381828