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ASINEX-ZINC00671528

 MMsINC code: MMs00147620
Type: Neutral
Formula: C20H20N4O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C20H20N4O5S/c1-28-19-13-17(22-20(23-19)29-2)24-30(26,27)16-10-8-15(9-11-16)21-18(25)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,25)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=38.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.469 g/mol  logS: -5.30606  SlogP: 2.47577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709768  Sterimol/B1: 2.30264  Sterimol/B2: 4.02302  Sterimol/B3: 6.60649
  Sterimol/B4: 6.95404  Sterimol/L: 20.1788 
 
 Surface and Volume Properties
  Accessible surface: 692.202  Positive charged surface: 450.897  Negative charged surface: 241.305  Volume: 379.75
  Hydrophobic surface: 524.055  Hydrophilic surface: 168.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.