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NCID-ZINC05340471

 MMsINC code: MMs02453035
Type: Neutral
Formula: C7H11NO5S
SMILES:   S=C1OC2C(O)C(O)COC2(N1)CO
InChI:   InChI=1/C7H11NO5S/c9-2-7-5(13-6(14)8-7)4(11)3(10)1-12-7/h3-5,9-11H,1-2H2,(H,8,14)/t3-,4+,5-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.233 g/mol  logS: -0.96355  SlogP: -2.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245421  Sterimol/B1: 2.32974  Sterimol/B2: 3.22945  Sterimol/B3: 3.98104
  Sterimol/B4: 5.23822  Sterimol/L: 11.564 
 
 Surface and Volume Properties
  Accessible surface: 373.533  Positive charged surface: 217.558  Negative charged surface: 155.975  Volume: 173.75
  Hydrophobic surface: 96.4017  Hydrophilic surface: 277.1313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02453036
NCID-ZINC05340471