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PUBCHEM-ZINC06019750

 MMsINC code: MMs03494981
Type: Neutral
Formula: C11H21NO7S
SMILES:   S(CCC(NC1(OC(CO)C(O)C1O)CO)C(O)=O)C
InChI:   InChI=1/C11H21NO7S/c1-20-3-2-6(10(17)18)12-11(5-14)9(16)8(15)7(4-13)19-11/h6-9,12-16H,2-5H2,1H3,(H,17,18)/t6-,7-,8-,9+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=123.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.355 g/mol  logS: -0.08425  SlogP: -2.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150548  Sterimol/B1: 1.98457  Sterimol/B2: 3.23318  Sterimol/B3: 4.17086
  Sterimol/B4: 8.91079  Sterimol/L: 13.3383 
 
 Surface and Volume Properties
  Accessible surface: 516.072  Positive charged surface: 348.161  Negative charged surface: 167.912  Volume: 267.875
  Hydrophobic surface: 229.905  Hydrophilic surface: 286.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs03494982
PUBCHEM-ZINC06019750