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PUBCHEM-ZINC05252429

 MMsINC code: MMs03228292
Type: Ionized
Formula: C10H7O5S-
SMILES:   S(=O)(=O)([O-])c1cc(O)c2cc(O)ccc2c1
InChI:   InChI=1/C10H8O5S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,11-12H,(H,13,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.227 g/mol  logS: -2.66045  SlogP: 1.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190968  Sterimol/B1: 2.53884  Sterimol/B2: 2.55806  Sterimol/B3: 3.22238
  Sterimol/B4: 6.50922  Sterimol/L: 12.3304 
 
 Surface and Volume Properties
  Accessible surface: 391.222  Positive charged surface: 152.407  Negative charged surface: 227.472  Volume: 186.125
  Hydrophobic surface: 187.507  Hydrophilic surface: 203.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs03228291
PUBCHEM-ZINC05252429