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PUBCHEM-ZINC03130440

 MMsINC code: MMs02998468
Type: Neutral
Formula: C10H14O6S
SMILES:   S(O)(=O)(=O)CC(O)COc1cc(OC)ccc1
InChI:   InChI=1/C10H14O6S/c1-15-9-3-2-4-10(5-9)16-6-8(11)7-17(12,13)14/h2-5,8,11H,6-7H2,1H3,(H,12,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.282 g/mol  logS: -1.30365  SlogP: -0.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283038  Sterimol/B1: 2.86774  Sterimol/B2: 3.15548  Sterimol/B3: 3.31722
  Sterimol/B4: 4.97487  Sterimol/L: 16.6747 
 
 Surface and Volume Properties
  Accessible surface: 474.497  Positive charged surface: 288.544  Negative charged surface: 185.954  Volume: 221
  Hydrophobic surface: 301.595  Hydrophilic surface: 172.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02998469
PUBCHEM-ZINC03130440