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PUBCHEM-ZINC03649947

 MMsINC code: MMs03033671
Type: Ionized
Formula: C7H7O3S2-
SMILES:   S(S(=O)(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C7H8O3S2/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -3.08419  SlogP: 1.54732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675111  Sterimol/B1: 3.15581  Sterimol/B2: 3.37285  Sterimol/B3: 3.64107
  Sterimol/B4: 4.21334  Sterimol/L: 12.1752 
 
 Surface and Volume Properties
  Accessible surface: 364.766  Positive charged surface: 135.775  Negative charged surface: 228.991  Volume: 162.875
  Hydrophobic surface: 212.222  Hydrophilic surface: 152.544
 
 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:


MMs03033670
PUBCHEM-ZINC03649947