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ASINEX-ZINC00886460

 MMsINC code: MMs00208115
Type: Neutral
Formula: C25H20N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1-c1ccc(cc1)C)-c1ccncc1)-c1ccccc1
InChI:   InChI=1/C25H20N6OS2/c1-17-7-9-20(10-8-17)31-23(19-11-13-26-14-12-19)29-30-25(31)34-16-22(32)28-24-27-21(15-33-24)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,27,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.608 g/mol  logS: -9.08881  SlogP: 5.49202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113561  Sterimol/B1: 2.20905  Sterimol/B2: 3.33953  Sterimol/B3: 3.55003
  Sterimol/B4: 10.5206  Sterimol/L: 23.1349 
 
 Surface and Volume Properties
  Accessible surface: 777.476  Positive charged surface: 445.664  Negative charged surface: 331.812  Volume: 442.375
  Hydrophobic surface: 633.089  Hydrophilic surface: 144.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.