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BACHEM-ZINC02517122

 MMsINC code: MMs00483323
Type: Neutral
Formula: C13H24N2O5S
SMILES:   S(C(C(NC(OC(C)(C)C)=O)C(O)=O)(C)C)CNC(=O)C
InChI:   InChI=1/C13H24N2O5S/c1-8(16)14-7-21-13(5,6)9(10(17)18)15-11(19)20-12(2,3)4/h9H,7H2,1-6H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=50.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.41 g/mol  logS: -2.34913  SlogP: 1.5697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798435  Sterimol/B1: 2.74971  Sterimol/B2: 3.02689  Sterimol/B3: 4.73122
  Sterimol/B4: 5.35607  Sterimol/L: 16.333 
 
 Surface and Volume Properties
  Accessible surface: 556.595  Positive charged surface: 357.316  Negative charged surface: 199.279  Volume: 299.625
  Hydrophobic surface: 305.595  Hydrophilic surface: 251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00483324
BACHEM-ZINC02517122