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PUBCHEM-ZINC05226448

 MMsINC code: MMs03225649
Type: Neutral
Formula: C11H22N2O6S
SMILES:   S(CC(O)CN)C1OC(CO)C(O)C(O)C1NC(=O)C
InChI:   InChI=1/C11H22N2O6S/c1-5(15)13-8-10(18)9(17)7(3-14)19-11(8)20-4-6(16)2-12/h6-11,14,16-18H,2-4,12H2,1H3,(H,13,15)/t6-,7+,8-,9-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.371 g/mol  logS: 0.18424  SlogP: -3.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15455  Sterimol/B1: 2.23664  Sterimol/B2: 2.54944  Sterimol/B3: 5.76925
  Sterimol/B4: 9.12335  Sterimol/L: 13.6488 
 
 Surface and Volume Properties
  Accessible surface: 542.945  Positive charged surface: 403.567  Negative charged surface: 139.377  Volume: 274.625
  Hydrophobic surface: 258.037  Hydrophilic surface: 284.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03225650
PUBCHEM-ZINC05226448