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NCID-ZINC01728245

 MMsINC code: MMs02351671
Type: Neutral
Formula: C8H16N2O4S
SMILES:   S(C(C(N)C(O)=O)(C)C)CC(N)C(O)=O
InChI:   InChI=1/C8H16N2O4S/c1-8(2,5(10)7(13)14)15-3-4(9)6(11)12/h4-5H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=71.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.292 g/mol  logS: -0.61124  SlogP: -0.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983501  Sterimol/B1: 1.969  Sterimol/B2: 3.68755  Sterimol/B3: 3.84762
  Sterimol/B4: 4.68685  Sterimol/L: 12.6657 
 
 Surface and Volume Properties
  Accessible surface: 427.01  Positive charged surface: 271.754  Negative charged surface: 155.256  Volume: 209.75
  Hydrophobic surface: 107.555  Hydrophilic surface: 319.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.