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ASINEX-ZINC00682497

 MMsINC code: MMs00148783
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2ccc(cc2C)C)cc1
InChI:   InChI=1/C22H24N4O4S/c1-14-5-10-20(15(2)11-14)30-13-21(27)25-18-6-8-19(9-7-18)31(28,29)26-22-23-16(3)12-17(4)24-22/h5-12H,13H2,1-4H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -5.8593  SlogP: 3.52858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303582  Sterimol/B1: 3.06079  Sterimol/B2: 4.0619  Sterimol/B3: 4.38063
  Sterimol/B4: 7.39414  Sterimol/L: 22.3054 
 
 Surface and Volume Properties
  Accessible surface: 733.607  Positive charged surface: 435.527  Negative charged surface: 298.08  Volume: 406.125
  Hydrophobic surface: 577.41  Hydrophilic surface: 156.197
 
 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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Ions/Tautomers related molecules: no related molecules available.