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NCID-ZINC05437201

 MMsINC code: MMs02461787
Type: Neutral
Formula: C8H17NO5S
SMILES:   S(OC1C(OC(OC)CC1N)C)(=O)(=O)C
InChI:   InChI=1/C8H17NO5S/c1-5-8(14-15(3,10)11)6(9)4-7(12-2)13-5/h5-8H,4,9H2,1-3H3/t5-,6+,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.292 g/mol  logS: -0.49146  SlogP: -0.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213554  Sterimol/B1: 2.11317  Sterimol/B2: 2.38597  Sterimol/B3: 5.82328
  Sterimol/B4: 6.10916  Sterimol/L: 12.6755 
 
 Surface and Volume Properties
  Accessible surface: 415.869  Positive charged surface: 282.238  Negative charged surface: 133.63  Volume: 207.125
  Hydrophobic surface: 263.555  Hydrophilic surface: 152.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02461788
NCID-ZINC05437201