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PUBCHEM-ZINC02386897

 MMsINC code: MMs02886582
Type: Neutral
Formula: C8H13NO6S
SMILES:   S(CCN(CC(O)=O)CC(O)=O)CC(O)=O
InChI:   InChI=1/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=62.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.259 g/mol  logS: -0.46783  SlogP: -0.7246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574344  Sterimol/B1: 2.56801  Sterimol/B2: 3.63561  Sterimol/B3: 4.38973
  Sterimol/B4: 5.79817  Sterimol/L: 13.8959 
 
 Surface and Volume Properties
  Accessible surface: 464.16  Positive charged surface: 290.639  Negative charged surface: 173.521  Volume: 212.375
  Hydrophobic surface: 145.983  Hydrophilic surface: 318.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02886583
PUBCHEM-ZINC02386897