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PUBCHEM-ZINC05956787

 MMsINC code: MMs03459889
Type: Ionized
Formula: C8H9O3S-
SMILES:   S(=O)(=O)([O-])c1ccccc1CC
InChI:   InChI=1/C8H10O3S/c1-2-7-5-3-4-6-8(7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -2.18216  SlogP: 1.15307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131978  Sterimol/B1: 2.33201  Sterimol/B2: 3.56705  Sterimol/B3: 3.91764
  Sterimol/B4: 5.77112  Sterimol/L: 10.1724 
 
 Surface and Volume Properties
  Accessible surface: 342.278  Positive charged surface: 155.789  Negative charged surface: 186.489  Volume: 161.25
  Hydrophobic surface: 224.113  Hydrophilic surface: 118.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs03459888
PUBCHEM-ZINC05956787