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PUBCHEM-ZINC04226944

 MMsINC code: MMs03103901
Type: Neutral
Formula: C8H17NO5S
SMILES:   S1(=O)(=O)CC(N(CCO)CCO)C(O)C1
InChI:   InChI=1/C8H17NO5S/c10-3-1-9(2-4-11)7-5-15(13,14)6-8(7)12/h7-8,10-12H,1-6H2/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=132.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.292 g/mol  logS: 0.85918  SlogP: -2.5691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302034  Sterimol/B1: 2.77236  Sterimol/B2: 2.81059  Sterimol/B3: 4.66434
  Sterimol/B4: 5.76606  Sterimol/L: 11.0825 
 
 Surface and Volume Properties
  Accessible surface: 399.337  Positive charged surface: 286.604  Negative charged surface: 112.733  Volume: 199.5
  Hydrophobic surface: 209.808  Hydrophilic surface: 189.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03103902
PUBCHEM-ZINC04226944