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PUBCHEM-ZINC05963856

 MMsINC code: MMs03464201
Type: Neutral
Formula: C11H19NO5S
SMILES:   S1C(C)(C)C(NC1C(C(O)(C)C)C(O)=O)C(O)=O
InChI:   InChI=1/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=82.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.341 g/mol  logS: -1.23339  SlogP: 0.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175683  Sterimol/B1: 2.48441  Sterimol/B2: 3.09794  Sterimol/B3: 4.32792
  Sterimol/B4: 5.85415  Sterimol/L: 12.0299 
 
 Surface and Volume Properties
  Accessible surface: 447.889  Positive charged surface: 293.448  Negative charged surface: 154.441  Volume: 244.5
  Hydrophobic surface: 184.299  Hydrophilic surface: 263.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03464202
PUBCHEM-ZINC05963856