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PUBCHEM-ZINC05784507

 MMsINC code: MMs03384843
Type: Neutral
Formula: C10H8O7S2
SMILES:   S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)cc2)ccc1O
InChI:   InChI=1/C10H8O7S2/c11-9-4-1-6-5-7(18(12,13)14)2-3-8(6)10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)

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Potential Energy
Epot(MMFF94)=40.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.299 g/mol  logS: -3.00095  SlogP: -0.0926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365917  Sterimol/B1: 2.43216  Sterimol/B2: 2.87969  Sterimol/B3: 3.26438
  Sterimol/B4: 6.65797  Sterimol/L: 12.8196 
 
 Surface and Volume Properties
  Accessible surface: 440.44  Positive charged surface: 173.261  Negative charged surface: 256.107  Volume: 213.875
  Hydrophobic surface: 173.837  Hydrophilic surface: 266.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs03384844
PUBCHEM-ZINC05784507