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NCID-ZINC01669676

 MMsINC code: MMs02305727
Type: Neutral
Formula: C7H8O4S
SMILES:   S(O)(=O)(=O)C(O)c1ccccc1
InChI:   InChI=1/C7H8O4S/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7-8H,(H,9,10,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.05718  SlogP: 0.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130678  Sterimol/B1: 3.29607  Sterimol/B2: 3.54915  Sterimol/B3: 3.9255
  Sterimol/B4: 4.05667  Sterimol/L: 11.074 
 
 Surface and Volume Properties
  Accessible surface: 345.325  Positive charged surface: 158.645  Negative charged surface: 186.68  Volume: 151.875
  Hydrophobic surface: 191.046  Hydrophilic surface: 154.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02305728
NCID-ZINC01669676