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PUBCHEM-ZINC06520138

 MMsINC code: MMs03778653
Type: Neutral
Formula: C14H16N2O5S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1ccc(O)cc1
InChI:   InChI=1/C14H16N2O5S/c1-9-12(19)15-14(20)16(8-21-7-6-17)13(9)22-11-4-2-10(18)3-5-11/h2-5,17-18H,6-8H2,1H3,(H,15,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.357 g/mol  logS: -2.77816  SlogP: 1.234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221497  Sterimol/B1: 2.31171  Sterimol/B2: 3.25403  Sterimol/B3: 6.47477
  Sterimol/B4: 7.6379  Sterimol/L: 14.4682 
 
 Surface and Volume Properties
  Accessible surface: 527.423  Positive charged surface: 329.048  Negative charged surface: 198.375  Volume: 280.75
  Hydrophobic surface: 288.297  Hydrophilic surface: 239.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.