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ENAMINE-ZINC02641147

 MMsINC code: MMs01269151
Type: Neutral
Formula: C11H15NO6S
SMILES:   S(=O)(=O)(NC(C(O)C)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C11H15NO6S/c1-7(13)10(11(14)15)12-19(16,17)9-5-3-8(18-2)4-6-9/h3-7,10,12-13H,1-2H3,(H,14,15)/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=44.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.308 g/mol  logS: -1.39375  SlogP: -0.1925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171602  Sterimol/B1: 1.969  Sterimol/B2: 2.9347  Sterimol/B3: 4.95977
  Sterimol/B4: 7.45627  Sterimol/L: 13.0513 
 
 Surface and Volume Properties
  Accessible surface: 474.961  Positive charged surface: 289.62  Negative charged surface: 185.342  Volume: 242
  Hydrophobic surface: 262.996  Hydrophilic surface: 211.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01269152
ENAMINE-ZINC02641147