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PUBCHEM-ZINC06068971

 MMsINC code: MMs03521883
Type: Neutral
Formula: C11H10O5S
SMILES:   S(O)(=O)(=O)c1c(C)c(O)c2c(cccc2)c1O
InChI:   InChI=1/C11H10O5S/c1-6-9(12)7-4-2-3-5-8(7)10(13)11(6)17(14,15)16/h2-5,12-13H,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=54.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.262 g/mol  logS: -2.7494  SlogP: 1.24042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373036  Sterimol/B1: 2.52649  Sterimol/B2: 2.61638  Sterimol/B3: 3.28162
  Sterimol/B4: 6.35984  Sterimol/L: 11.7013 
 
 Surface and Volume Properties
  Accessible surface: 406.934  Positive charged surface: 205.308  Negative charged surface: 191.005  Volume: 205.125
  Hydrophobic surface: 235.215  Hydrophilic surface: 171.719
 
 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


MMs03521884
PUBCHEM-ZINC06068971