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NCID-ZINC04982791

 MMsINC code: MMs02423380
Type: Neutral
Formula: C8H18O5S
SMILES:   S(CC(O)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C8H18O5S/c1-2-14-4-6(11)8(13)7(12)5(10)3-9/h5-13H,2-4H2,1H3/t5-,6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.293 g/mol  logS: 0.10307  SlogP: -1.8246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574961  Sterimol/B1: 2.871  Sterimol/B2: 3.09769  Sterimol/B3: 3.4412
  Sterimol/B4: 3.48472  Sterimol/L: 16.0183 
 
 Surface and Volume Properties
  Accessible surface: 451.607  Positive charged surface: 317.441  Negative charged surface: 134.165  Volume: 209.875
  Hydrophobic surface: 205.06  Hydrophilic surface: 246.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.