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PUBCHEM-ZINC05963859

 MMsINC code: MMs03464208
Type: Ionized
Formula: C11H17NO5S-2
SMILES:   S1C(C)(C)C(NC1C(C(O)(C)C)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/p-2/t5-,6+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.325 g/mol  logS: -1.75429  SlogP: -2.317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198386  Sterimol/B1: 2.52648  Sterimol/B2: 3.10883  Sterimol/B3: 4.87892
  Sterimol/B4: 6.50386  Sterimol/L: 11.8452 
 
 Surface and Volume Properties
  Accessible surface: 443.776  Positive charged surface: 235.926  Negative charged surface: 207.85  Volume: 243
  Hydrophobic surface: 198.496  Hydrophilic surface: 245.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03464207
PUBCHEM-ZINC05963859