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PUBCHEM-ZINC06394514

 MMsINC code: MMs03704965
Type: Neutral
Formula: C15H27NO8S
SMILES:   S(=O)(=O)(NCCOCC1OC2OC(OC2C2OC(OC12)(C)C)(C)C)C
InChI:   InChI=1/C15H27NO8S/c1-14(2)21-10-9(8-19-7-6-16-25(5,17)18)20-13-12(11(10)22-14)23-15(3,4)24-13/h9-13,16H,6-8H2,1-5H3/t9-,10-,11+,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.446 g/mol  logS: -2.00285  SlogP: -0.0513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947583  Sterimol/B1: 2.5141  Sterimol/B2: 3.33906  Sterimol/B3: 4.80162
  Sterimol/B4: 9.11578  Sterimol/L: 15.6809 
 
 Surface and Volume Properties
  Accessible surface: 646.646  Positive charged surface: 424.506  Negative charged surface: 222.14  Volume: 336.5
  Hydrophobic surface: 413.2  Hydrophilic surface: 233.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.