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ACROSORGANICS-ZINC01530141

 MMsINC code: MMs00008903
Type: Neutral
Formula: C6H15NO6S
SMILES:   S(O)(=O)(=O)CCNC(CO)(CO)CO
InChI:   InChI=1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.253 g/mol  logS: 1.22959  SlogP: -3.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140253  Sterimol/B1: 3.01402  Sterimol/B2: 3.19712  Sterimol/B3: 4.51495
  Sterimol/B4: 4.58163  Sterimol/L: 13.019 
 
 Surface and Volume Properties
  Accessible surface: 409.162  Positive charged surface: 278.696  Negative charged surface: 130.466  Volume: 186.125
  Hydrophobic surface: 142.976  Hydrophilic surface: 266.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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


MMs00008904
ACROSORGANICS-ZINC01530141