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ENAMINE-ZINC02641145

 MMsINC code: MMs01269148
Type: Ionized
Formula: C11H14NO6S-
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)/p-1/t7-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.3 g/mol  logS: -1.6542  SlogP: -1.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149788  Sterimol/B1: 2.798  Sterimol/B2: 3.5928  Sterimol/B3: 5.40133
  Sterimol/B4: 5.40878  Sterimol/L: 14.2051 
 
 Surface and Volume Properties
  Accessible surface: 467.414  Positive charged surface: 264.105  Negative charged surface: 203.31  Volume: 241.875
  Hydrophobic surface: 274.345  Hydrophilic surface: 193.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01269147
ENAMINE-ZINC02641145