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NCID-ZINC01572345

 MMsINC code: MMs02232121
Type: Ionized
Formula: C11H19N2O5S-
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)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=21.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.348 g/mol  logS: -2.55006  SlogP: -0.7618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828553  Sterimol/B1: 2.33301  Sterimol/B2: 3.0008  Sterimol/B3: 4.82826
  Sterimol/B4: 8.12364  Sterimol/L: 15.6372 
 
 Surface and Volume Properties
  Accessible surface: 552.508  Positive charged surface: 327.564  Negative charged surface: 224.944  Volume: 264.875
  Hydrophobic surface: 241.918  Hydrophilic surface: 310.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02232120
NCID-ZINC01572345