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ASINEX-ZINC04944995

 MMsINC code: MMs00409917
Type: Ionized
Formula: C9H9O5S-
SMILES:   S(=O)(=O)(CC(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C9H10O5S/c1-14-7-2-4-8(5-3-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.232 g/mol  logS: -1.83224  SlogP: -0.7812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584446  Sterimol/B1: 2.50568  Sterimol/B2: 3.06047  Sterimol/B3: 3.78727
  Sterimol/B4: 4.46325  Sterimol/L: 13.9218 
 
 Surface and Volume Properties
  Accessible surface: 404.989  Positive charged surface: 208.566  Negative charged surface: 196.423  Volume: 189
  Hydrophobic surface: 249.436  Hydrophilic surface: 155.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00409916
ASINEX-ZINC04944995