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ENAMINE-ZINC03372909

 MMsINC code: MMs01402809
Type: Neutral
Formula: C15H13NO4S
SMILES:   s1cccc1CNC(=O)COC(=O)c1ccc(cc1)C=O
InChI:   InChI=1/C15H13NO4S/c17-9-11-3-5-12(6-4-11)15(19)20-10-14(18)16-8-13-2-1-7-21-13/h1-7,9H,8,10H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -3.51986  SlogP: 2.3002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172283  Sterimol/B1: 2.75353  Sterimol/B2: 3.78909  Sterimol/B3: 4.04817
  Sterimol/B4: 4.44972  Sterimol/L: 19.446 
 
 Surface and Volume Properties
  Accessible surface: 557.985  Positive charged surface: 300.462  Negative charged surface: 257.523  Volume: 273
  Hydrophobic surface: 398.09  Hydrophilic surface: 159.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.