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ASINEX-ZINC00715832

 MMsINC code: MMs00152677
Type: Tautomer
Formula: C23H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\C=C/C(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C23H24N4O4S/c1-4-31-20-9-5-18(6-10-20)22(28)13-14-24-19-7-11-21(12-8-19)32(29,30)27-23-25-16(2)15-17(3)26-23/h5-15,24H,4H2,1-3H3,(H,25,26,27)/b14-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.535 g/mol  logS: -5.72397  SlogP: 4.10144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0406543  Sterimol/B1: 3.77031  Sterimol/B2: 4.06696  Sterimol/B3: 4.267
  Sterimol/B4: 6.89371  Sterimol/L: 22.9174 
 
 Surface and Volume Properties
  Accessible surface: 752.396  Positive charged surface: 424.778  Negative charged surface: 327.618  Volume: 416
  Hydrophobic surface: 577.253  Hydrophilic surface: 175.143
 
 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: 1
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Parent related molecule:


MMs00152676
ASINEX-ZINC00715832