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PUBCHEM-ZINC00478582

 MMsINC code: MMs02688907
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1c(cc(NC(=O)C)c1C(OCC)=O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O5S/c1-3-22-15(19)14-12(16-9(2)18)8-13(23-14)10-4-6-11(7-5-10)17(20)21/h4-8H,3H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -5.29535  SlogP: 3.4584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0087798  Sterimol/B1: 1.97329  Sterimol/B2: 2.42698  Sterimol/B3: 2.58596
  Sterimol/B4: 10.3837  Sterimol/L: 16.9078 
 
 Surface and Volume Properties
  Accessible surface: 572.302  Positive charged surface: 283.331  Negative charged surface: 288.971  Volume: 286.5
  Hydrophobic surface: 393.218  Hydrophilic surface: 179.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.