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ALFAAESAR-ZINC04802701

 MMsINC code: MMs00025021
Type: Neutral
Formula: C14H20O9S
SMILES:   SC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11+,12+,13+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.371 g/mol  logS: -2.41333  SlogP: -0.0007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.296873  Sterimol/B1: 4.95642  Sterimol/B2: 4.96269  Sterimol/B3: 5.32543
  Sterimol/B4: 6.20562  Sterimol/L: 15.4302 
 
 Surface and Volume Properties
  Accessible surface: 603.323  Positive charged surface: 353.451  Negative charged surface: 249.872  Volume: 313
  Hydrophobic surface: 418.627  Hydrophilic surface: 184.696
 
 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.