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PUBCHEM-ZINC00336270

 MMsINC code: MMs02657836
Type: Ionized
Formula: C9H9O3S-
SMILES:   S(CC(=O)[O-])c1cc(OC)ccc1
InChI:   InChI=1/C9H10O3S/c1-12-7-3-2-4-8(5-7)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)=43.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -2.71295  SlogP: 0.5372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370716  Sterimol/B1: 2.55395  Sterimol/B2: 2.86438  Sterimol/B3: 3.49172
  Sterimol/B4: 5.30119  Sterimol/L: 13.4071 
 
 Surface and Volume Properties
  Accessible surface: 390.004  Positive charged surface: 208.927  Negative charged surface: 181.077  Volume: 180.125
  Hydrophobic surface: 255.462  Hydrophilic surface: 134.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02657835
PUBCHEM-ZINC00336270