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PUBCHEM-ZINC05273895

 MMsINC code: MMs03229198
Type: Neutral
Formula: C8H19NO6S
SMILES:   S(O)(=O)(=O)CCCCNC(CO)(CO)CO
InChI:   InChI=1/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=41.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.307 g/mol  logS: 0.82605  SlogP: -2.606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082442  Sterimol/B1: 2.40403  Sterimol/B2: 3.83941  Sterimol/B3: 4.45893
  Sterimol/B4: 4.63538  Sterimol/L: 15.5096 
 
 Surface and Volume Properties
  Accessible surface: 476.834  Positive charged surface: 337.409  Negative charged surface: 139.426  Volume: 219.75
  Hydrophobic surface: 207.482  Hydrophilic surface: 269.352
 
 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


MMs03229199
PUBCHEM-ZINC05273895