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NCID-ZINC05600699

 MMsINC code: MMs02479121
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)=83.7028 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: 0.0800487  Sterimol/B1: 2.39921  Sterimol/B2: 2.76681  Sterimol/B3: 4.00195
  Sterimol/B4: 5.03906  Sterimol/L: 15.0064 
 
 Surface and Volume Properties
  Accessible surface: 441.452  Positive charged surface: 290.318  Negative charged surface: 151.133  Volume: 208.125
  Hydrophobic surface: 138.509  Hydrophilic surface: 302.943
 
 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


MMs02479122
NCID-ZINC05600699