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PUBCHEM-ZINC06394547

 MMsINC code: MMs03704991
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-/m0/s1

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Potential Energy
Epot(MMFF94)=58.6009 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: 0.176837  Sterimol/B1: 1.98732  Sterimol/B2: 3.55299  Sterimol/B3: 5.00032
  Sterimol/B4: 5.05009  Sterimol/L: 12.1391 
 
 Surface and Volume Properties
  Accessible surface: 443.527  Positive charged surface: 228.533  Negative charged surface: 214.994  Volume: 243.625
  Hydrophobic surface: 194.91  Hydrophilic surface: 248.617
 
 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:


MMs03704990
PUBCHEM-ZINC06394547