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ASINEX-ZINC04942734

 MMsINC code: MMs00407028
Type: Ionized
Formula: C11H13O5S-
SMILES:   S(=O)(=O)(CCC(=O)[O-])c1ccc(OCC)cc1
InChI:   InChI=1/C11H14O5S/c1-2-16-9-3-5-10(6-4-9)17(14,15)8-7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -2.04137  SlogP: -0.001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742349  Sterimol/B1: 3.01057  Sterimol/B2: 3.26689  Sterimol/B3: 4.62128
  Sterimol/B4: 4.6732  Sterimol/L: 15.8872 
 
 Surface and Volume Properties
  Accessible surface: 468.645  Positive charged surface: 251.137  Negative charged surface: 217.508  Volume: 224.375
  Hydrophobic surface: 285.043  Hydrophilic surface: 183.602
 
 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:


MMs00407027
ASINEX-ZINC04942734