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PUBCHEM-ZINC01542124

 MMsINC code: MMs02814048
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S(C1=CN(COCCO)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -2.83395  SlogP: 1.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198151  Sterimol/B1: 3.29202  Sterimol/B2: 3.89006  Sterimol/B3: 3.99029
  Sterimol/B4: 7.36687  Sterimol/L: 11.7911 
 
 Surface and Volume Properties
  Accessible surface: 500.673  Positive charged surface: 310.439  Negative charged surface: 190.234  Volume: 258.875
  Hydrophobic surface: 284.124  Hydrophilic surface: 216.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.