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NCID-ZINC05573563

 MMsINC code: MMs02476759
Type: Neutral
Formula: C12H20O9S
SMILES:   S1C2OC(C1)C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O
InChI:   InChI=1/C12H20O9S/c13-1-3-5(14)6(15)8(17)11(19-3)21-10-4-2-22-12(20-4)9(18)7(10)16/h3-18H,1-2H2/t3-,4+,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.349 g/mol  logS: -0.00308  SlogP: -3.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11606  Sterimol/B1: 2.47802  Sterimol/B2: 2.77221  Sterimol/B3: 3.8516
  Sterimol/B4: 7.60397  Sterimol/L: 12.9109 
 
 Surface and Volume Properties
  Accessible surface: 502.455  Positive charged surface: 386.272  Negative charged surface: 116.183  Volume: 273.375
  Hydrophobic surface: 220.148  Hydrophilic surface: 282.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.