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NCID-ZINC05203108

 MMsINC code: MMs02448657
Type: Neutral
Formula: C13H22O12S
SMILES:   S=C(OCC(O)C(O)C(O)C(O)C=O)OCC(O)C(O)C(O)C(O)C=O
InChI:   InChI=1/C13H22O12S/c14-1-5(16)9(20)11(22)7(18)3-24-13(26)25-4-8(19)12(23)10(21)6(17)2-15/h1-2,5-12,16-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=155.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.373 g/mol  logS: 0.22641  SlogP: -5.4105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0263188  Sterimol/B1: 3.44701  Sterimol/B2: 3.57536  Sterimol/B3: 3.85322
  Sterimol/B4: 4.05291  Sterimol/L: 22.2518 
 
 Surface and Volume Properties
  Accessible surface: 631.159  Positive charged surface: 386.043  Negative charged surface: 245.116  Volume: 328.375
  Hydrophobic surface: 166.069  Hydrophilic surface: 465.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.