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ASINEX-ZINC00902763

 MMsINC code: MMs00213174
Type: Neutral
Formula: C22H18N4O3S2
SMILES:   s1nc(c2ncnc(SCC(=O)Nc3ccc(cc3)C(=O)C)c12)-c1ccc(OC)cc1
InChI:   InChI=1/C22H18N4O3S2/c1-13(27)14-3-7-16(8-4-14)25-18(28)11-30-22-21-20(23-12-24-22)19(26-31-21)15-5-9-17(29-2)10-6-15/h3-10,12H,11H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.543 g/mol  logS: -6.89159  SlogP: 4.6953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0060736  Sterimol/B1: 2.78218  Sterimol/B2: 3.08142  Sterimol/B3: 3.64658
  Sterimol/B4: 5.12984  Sterimol/L: 25.5735 
 
 Surface and Volume Properties
  Accessible surface: 723.778  Positive charged surface: 476.774  Negative charged surface: 247.004  Volume: 400.5
  Hydrophobic surface: 526.327  Hydrophilic surface: 197.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.