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AURORAFEINCHEMIE-ZINC04024544

 MMsINC code: MMs00461101
Type: Neutral
Formula: C11H21NO5S
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)/t8-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=38.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.357 g/mol  logS: -1.17383  SlogP: 1.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147671  Sterimol/B1: 2.64793  Sterimol/B2: 3.66137  Sterimol/B3: 4.50382
  Sterimol/B4: 7.59099  Sterimol/L: 13.2243 
 
 Surface and Volume Properties
  Accessible surface: 512.952  Positive charged surface: 349.292  Negative charged surface: 163.66  Volume: 258
  Hydrophobic surface: 328.806  Hydrophilic surface: 184.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00461102
AURORAFEINCHEMIE-ZINC04024544