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PUBCHEM-ZINC05714320

 MMsINC code: MMs03356221
Type: Neutral
Formula: C11H20N2O5S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N)CC(O)=O
InChI:   InChI=1/C11H20N2O5S/c1-11(2,3)18-10(17)13-7(9(12)16)4-5-19-6-8(14)15/h7H,4-6H2,1-3H3,(H2,12,16)(H,13,17)(H,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=36.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.356 g/mol  logS: -2.28961  SlogP: 0.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600561  Sterimol/B1: 3.28774  Sterimol/B2: 3.52935  Sterimol/B3: 4.6708
  Sterimol/B4: 6.3288  Sterimol/L: 15.7814 
 
 Surface and Volume Properties
  Accessible surface: 550.087  Positive charged surface: 359.175  Negative charged surface: 190.912  Volume: 265.125
  Hydrophobic surface: 233.421  Hydrophilic surface: 316.666
 
 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


MMs03356222
PUBCHEM-ZINC05714320