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CHEMDIV-ZINC00258731

 MMsINC code: MMs00847020
Type: Ionized
Formula: C11H14NO5S-
SMILES:   S(=O)(=O)(NC(CC)C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C11H15NO5S/c1-3-10(11(13)14)12-18(15,16)9-6-4-8(17-2)5-7-9/h4-7,10,12H,3H2,1-2H3,(H,13,14)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.301 g/mol  logS: -2.05851  SlogP: -0.498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134522  Sterimol/B1: 2.8363  Sterimol/B2: 3.40981  Sterimol/B3: 4.87425
  Sterimol/B4: 5.53624  Sterimol/L: 14.3816 
 
 Surface and Volume Properties
  Accessible surface: 461.446  Positive charged surface: 264.213  Negative charged surface: 197.233  Volume: 235.75
  Hydrophobic surface: 295.861  Hydrophilic surface: 165.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00847019
CHEMDIV-ZINC00258731