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NCID-ZINC01659812

 MMsINC code: MMs02297336
Type: Neutral
Formula: C7H17NO6S
SMILES:   S(O)(=O)(=O)CC(NC(CO)(CO)CO)C
InChI:   InChI=1/C7H17NO6S/c1-6(2-15(12,13)14)8-7(3-9,4-10)5-11/h6,8-11H,2-5H2,1H3,(H,12,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=64.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.28 g/mol  logS: 0.90238  SlogP: -2.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202648  Sterimol/B1: 2.06389  Sterimol/B2: 3.22836  Sterimol/B3: 3.41093
  Sterimol/B4: 6.62405  Sterimol/L: 11.0564 
 
 Surface and Volume Properties
  Accessible surface: 401.073  Positive charged surface: 288.866  Negative charged surface: 112.207  Volume: 201.25
  Hydrophobic surface: 165.904  Hydrophilic surface: 235.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02297337
NCID-ZINC01659812