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NCID-ZINC05437202

 MMsINC code: MMs02461789
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-/m1/s1

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Potential Energy
Epot(MMFF94)=44.1952 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: 0.10469  Sterimol/B1: 2.34134  Sterimol/B2: 2.85923  Sterimol/B3: 3.15802
  Sterimol/B4: 7.11394  Sterimol/L: 12.5782 
 
 Surface and Volume Properties
  Accessible surface: 413.954  Positive charged surface: 289.715  Negative charged surface: 124.239  Volume: 205.25
  Hydrophobic surface: 266.272  Hydrophilic surface: 147.682
 
 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


MMs02461790
NCID-ZINC05437202