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CHEMBRIDGE-ZINC01153343

 MMsINC code: MMs00673156
Type: Neutral
Formula: C21H21N3O5S
SMILES:   s1cccc1CN1C(=O)\C(=C\c2ccc(N3CCOCC3)cc2OC)\C(=O)NC1=O
InChI:   InChI=1/C21H21N3O5S/c1-28-18-12-15(23-6-8-29-9-7-23)5-4-14(18)11-17-19(25)22-21(27)24(20(17)26)13-16-3-2-10-30-16/h2-5,10-12H,6-9,13H2,1H3,(H,22,25,27)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.481 g/mol  logS: -4.54895  SlogP: 2.5217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071731  Sterimol/B1: 2.52094  Sterimol/B2: 4.50809  Sterimol/B3: 4.64171
  Sterimol/B4: 9.0057  Sterimol/L: 18.1501 
 
 Surface and Volume Properties
  Accessible surface: 666.066  Positive charged surface: 453.793  Negative charged surface: 212.273  Volume: 377.25
  Hydrophobic surface: 513.847  Hydrophilic surface: 152.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.