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ASINEX-ZINC00669808

 MMsINC code: MMs00147298
Type: Neutral
Formula: C21H22N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H22N4O6S/c1-29-16-8-4-14(5-9-16)12-19(26)22-15-6-10-17(11-7-15)32(27,28)25-18-13-20(30-2)24-21(23-18)31-3/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.495 g/mol  logS: -5.35644  SlogP: 2.48437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604569  Sterimol/B1: 3.62018  Sterimol/B2: 4.63627  Sterimol/B3: 5.78598
  Sterimol/B4: 6.2263  Sterimol/L: 21.9188 
 
 Surface and Volume Properties
  Accessible surface: 737.855  Positive charged surface: 512.067  Negative charged surface: 225.788  Volume: 403
  Hydrophobic surface: 559.655  Hydrophilic surface: 178.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.