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NCID-ZINC04802845

 MMsINC code: MMs02407734
Type: Neutral
Formula: C16H24O9S
SMILES:   S(CC)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C16H24O9S/c1-6-26-16-15(24-11(5)20)14(23-10(4)19)13(22-9(3)18)12(25-16)7-21-8(2)17/h12-16H,6-7H2,1-5H3/t12-,13+,14+,15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.425 g/mol  logS: -2.74396  SlogP: 0.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159304  Sterimol/B1: 2.13321  Sterimol/B2: 3.32256  Sterimol/B3: 5.49186
  Sterimol/B4: 11.2222  Sterimol/L: 15.3898 
 
 Surface and Volume Properties
  Accessible surface: 654.116  Positive charged surface: 414.328  Negative charged surface: 239.789  Volume: 348.25
  Hydrophobic surface: 477.82  Hydrophilic surface: 176.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.