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NCID-ZINC01743888

 MMsINC code: MMs02360149
Type: Ionized
Formula: C11H14NO4S-
SMILES:   S(=O)(=O)(N(Cc1cc(ccc1)C)CC(=O)[O-])C
InChI:   InChI=1/C11H15NO4S/c1-9-4-3-5-10(6-9)7-12(8-11(13)14)17(2,15)16/h3-6H,7-8H2,1-2H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.302 g/mol  logS: -1.97269  SlogP: -0.22708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245954  Sterimol/B1: 3.0619  Sterimol/B2: 3.5915  Sterimol/B3: 4.48078
  Sterimol/B4: 5.85249  Sterimol/L: 11.1668 
 
 Surface and Volume Properties
  Accessible surface: 437.683  Positive charged surface: 220.15  Negative charged surface: 217.534  Volume: 229.125
  Hydrophobic surface: 284.937  Hydrophilic surface: 152.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02360148
NCID-ZINC01743888