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PUBCHEM-ZINC01530532

 MMsINC code: MMs02813352
Type: Neutral
Formula: C6H6O7S
SMILES:   S(O)(=O)(=O)C1=CC(OC1CC(O)=O)=O
InChI:   InChI=1/C6H6O7S/c7-5(8)1-3-4(14(10,11)12)2-6(9)13-3/h2-3H,1H2,(H,7,8)(H,10,11,12)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-21.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.173 g/mol  logS: -0.61723  SlogP: -1.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120883  Sterimol/B1: 2.67622  Sterimol/B2: 3.20429  Sterimol/B3: 3.88195
  Sterimol/B4: 5.48893  Sterimol/L: 10.8712 
 
 Surface and Volume Properties
  Accessible surface: 361.986  Positive charged surface: 161.629  Negative charged surface: 200.357  Volume: 154.625
  Hydrophobic surface: 78.2772  Hydrophilic surface: 283.7088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02813353
PUBCHEM-ZINC01530532