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AURORAFEINCHEMIE-ZINC04024543

 MMsINC code: MMs00461100
Type: Ionized
Formula: C11H20NO5S-
SMILES:   S(=O)(CCC(N(C(OC(C)(C)C)=O)C)C(=O)[O-])C
InChI:   InChI=1/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)/p-1/t8-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=27.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.349 g/mol  logS: -1.43428  SlogP: -0.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161019  Sterimol/B1: 3.33046  Sterimol/B2: 3.53375  Sterimol/B3: 3.77788
  Sterimol/B4: 7.56583  Sterimol/L: 12.4693 
 
 Surface and Volume Properties
  Accessible surface: 505.088  Positive charged surface: 326.78  Negative charged surface: 178.308  Volume: 261.25
  Hydrophobic surface: 335.176  Hydrophilic surface: 169.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00461099
AURORAFEINCHEMIE-ZINC04024543