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PUBCHEM-ZINC05191868

 MMsINC code: MMs03222407
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)=105.725 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: 0.072272  Sterimol/B1: 2.33158  Sterimol/B2: 3.06218  Sterimol/B3: 3.60305
  Sterimol/B4: 4.81003  Sterimol/L: 16.2389 
 
 Surface and Volume Properties
  Accessible surface: 464.917  Positive charged surface: 315.332  Negative charged surface: 149.585  Volume: 231.125
  Hydrophobic surface: 166.812  Hydrophilic surface: 298.105
 
 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


MMs03222408
PUBCHEM-ZINC05191868