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PUBCHEM-ZINC05845004

 MMsINC code: MMs03413047
Type: Neutral
Formula: C10H8O5S
SMILES:   S(O)(=O)(=O)c1cc(O)c2c(cc(O)cc2)c1
InChI:   InChI=1/C10H8O5S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,11-12H,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=34.1688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.235 g/mol  logS: -2.58893  SlogP: 0.932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031418  Sterimol/B1: 2.8183  Sterimol/B2: 2.87249  Sterimol/B3: 4.36523
  Sterimol/B4: 4.4926  Sterimol/L: 11.8712 
 
 Surface and Volume Properties
  Accessible surface: 400.695  Positive charged surface: 186.666  Negative charged surface: 202.958  Volume: 189
  Hydrophobic surface: 184.266  Hydrophilic surface: 216.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03413048
PUBCHEM-ZINC05845004