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PUBCHEM-ZINC03612882

 MMsINC code: MMs03022212
Type: Neutral
Formula: C10H12O6S
SMILES:   S(Oc1ccccc1C(O)=O)(=O)(=O)CCCO
InChI:   InChI=1/C10H12O6S/c11-6-3-7-17(14,15)16-9-5-2-1-4-8(9)10(12)13/h1-2,4-5,11H,3,6-7H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=53.2015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.266 g/mol  logS: -1.62698  SlogP: 0.4758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671098  Sterimol/B1: 2.48574  Sterimol/B2: 2.75176  Sterimol/B3: 3.42863
  Sterimol/B4: 6.63875  Sterimol/L: 13.2299 
 
 Surface and Volume Properties
  Accessible surface: 442.114  Positive charged surface: 251.051  Negative charged surface: 191.063  Volume: 213.25
  Hydrophobic surface: 241.465  Hydrophilic surface: 200.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03022213
PUBCHEM-ZINC03612882