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NCID-ZINC05758096

 MMsINC code: MMs02494403
Type: Neutral
Formula: C8H16O5S
SMILES:   S(C)C1C(O)C(OC(OC)C1O)CO
InChI:   InChI=1/C8H16O5S/c1-12-8-6(11)7(14-2)5(10)4(3-9)13-8/h4-11H,3H2,1-2H3/t4-,5+,6-,7+,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.277 g/mol  logS: -0.28965  SlogP: -1.1966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11525  Sterimol/B1: 2.41622  Sterimol/B2: 3.06779  Sterimol/B3: 3.14556
  Sterimol/B4: 7.44918  Sterimol/L: 12.3114 
 
 Surface and Volume Properties
  Accessible surface: 413.545  Positive charged surface: 312.351  Negative charged surface: 101.193  Volume: 200.375
  Hydrophobic surface: 259.183  Hydrophilic surface: 154.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.