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IFLAB-ZINC00612516

 MMsINC code: MMs01979321
Type: Ionized
Formula: C11H14NO5S-
SMILES:   S(=O)(=O)(N(CCO)C)c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C11H15NO5S/c1-8-3-4-9(11(14)15)7-10(8)18(16,17)12(2)5-6-13/h3-4,7,13H,5-6H2,1-2H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.301 g/mol  logS: -1.48622  SlogP: -1.02868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216375  Sterimol/B1: 2.5116  Sterimol/B2: 3.56013  Sterimol/B3: 4.09535
  Sterimol/B4: 8.03361  Sterimol/L: 10.5843 
 
 Surface and Volume Properties
  Accessible surface: 429.225  Positive charged surface: 245.151  Negative charged surface: 184.074  Volume: 231.25
  Hydrophobic surface: 286.703  Hydrophilic surface: 142.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01979320
IFLAB-ZINC00612516