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ASINEX-ZINC00908179

 MMsINC code: MMs00215868
Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1C)COc1ccccc1OC
InChI:   InChI=1/C20H21N3O4S/c1-23-19(12-27-18-7-5-4-6-17(18)26-3)21-22-20(23)28-13-16(24)14-8-10-15(25-2)11-9-14/h4-11H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.35064  SlogP: 4.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499088  Sterimol/B1: 2.41752  Sterimol/B2: 3.63003  Sterimol/B3: 4.66725
  Sterimol/B4: 7.48527  Sterimol/L: 22.0129 
 
 Surface and Volume Properties
  Accessible surface: 693.618  Positive charged surface: 461.605  Negative charged surface: 232.013  Volume: 372.625
  Hydrophobic surface: 558.198  Hydrophilic surface: 135.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.