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PUBCHEM-ZINC02061778

 MMsINC code: MMs02867911
Type: Neutral
Formula: C7H8O4S
SMILES:   S(Oc1cc(O)ccc1)(=O)(=O)C
InChI:   InChI=1/C7H8O4S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h2-5,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.2964  SlogP: 0.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840772  Sterimol/B1: 2.36318  Sterimol/B2: 3.07915  Sterimol/B3: 3.35385
  Sterimol/B4: 5.03815  Sterimol/L: 10.3288 
 
 Surface and Volume Properties
  Accessible surface: 347.683  Positive charged surface: 172.4  Negative charged surface: 175.282  Volume: 153.125
  Hydrophobic surface: 213.731  Hydrophilic surface: 133.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.