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PUBCHEM-ZINC04530263

 MMsINC code: MMs03129383
Type: Ionized
Formula: C8H14NO6S-
SMILES:   S1CC(NC1C(O)C(O)C(O)CO)C(=O)[O-]
InChI:   InChI=1/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)/p-1/t3-,4-,5-,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.267 g/mol  logS: 0.17494  SlogP: -4.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750101  Sterimol/B1: 2.76026  Sterimol/B2: 2.91495  Sterimol/B3: 3.53073
  Sterimol/B4: 4.71891  Sterimol/L: 13.835 
 
 Surface and Volume Properties
  Accessible surface: 416.007  Positive charged surface: 245.808  Negative charged surface: 170.199  Volume: 203.125
  Hydrophobic surface: 158.458  Hydrophilic surface: 257.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03129382
PUBCHEM-ZINC04530263