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PUBCHEM-ZINC06761074

 MMsINC code: MMs03854368
Type: Neutral
Formula: C6H10O8S
SMILES:   S(OC1COC(CC1O)C(O)=O)(O)(=O)=O
InChI:   InChI=1/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.204 g/mol  logS: -0.1522  SlogP: -2.1569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18008  Sterimol/B1: 3.05299  Sterimol/B2: 3.67844  Sterimol/B3: 4.411
  Sterimol/B4: 4.76212  Sterimol/L: 11.4871 
 
 Surface and Volume Properties
  Accessible surface: 384.397  Positive charged surface: 218.335  Negative charged surface: 166.062  Volume: 171.625
  Hydrophobic surface: 109.35  Hydrophilic surface: 275.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03854369
PUBCHEM-ZINC06761074