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PUBCHEM-ZINC04530259

 MMsINC code: MMs03129378
Type: Neutral
Formula: C9H17NO7S
SMILES:   S1CC(NC1C(O)C(O)C(O)C(O)CO)C(O)=O
InChI:   InChI=1/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/t3-,4-,5-,6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=113.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.301 g/mol  logS: 0.63793  SlogP: -3.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482081  Sterimol/B1: 2.34921  Sterimol/B2: 2.72585  Sterimol/B3: 3.3999
  Sterimol/B4: 5.15597  Sterimol/L: 16.3133 
 
 Surface and Volume Properties
  Accessible surface: 466.697  Positive charged surface: 319.35  Negative charged surface: 147.347  Volume: 231.875
  Hydrophobic surface: 158.408  Hydrophilic surface: 308.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03129379
PUBCHEM-ZINC04530259