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MAYBRIDGE-ZINC04342809

 MMsINC code: MMs02169239
Type: Neutral
Formula: C8H15NO6S
SMILES:   S1CC(NC1C(O)C(O)C(O)CO)C(O)=O
InChI:   InChI=1/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)/t3-,4+,5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=89.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.275 g/mol  logS: 0.43539  SlogP: -2.8229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710978  Sterimol/B1: 2.42418  Sterimol/B2: 2.97826  Sterimol/B3: 3.45731
  Sterimol/B4: 5.06362  Sterimol/L: 14.9878 
 
 Surface and Volume Properties
  Accessible surface: 434.985  Positive charged surface: 288.722  Negative charged surface: 146.263  Volume: 206.875
  Hydrophobic surface: 151.064  Hydrophilic surface: 283.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02169240
MAYBRIDGE-ZINC04342809