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ASINEX-ZINC01223625

 MMsINC code: MMs00232406
Type: Neutral
Formula: C19H27N5OS
SMILES:   S(CC(=O)N(C1CCCCC1)C1CCCCC1)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C19H27N5OS/c20-11-14-12-22-19(23-18(14)21)26-13-17(25)24(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h12,15-16H,1-10,13H2,(H2,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.525 g/mol  logS: -5.30281  SlogP: 3.51658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827302  Sterimol/B1: 3.32302  Sterimol/B2: 4.15248  Sterimol/B3: 5.42803
  Sterimol/B4: 5.7986  Sterimol/L: 18.0369 
 
 Surface and Volume Properties
  Accessible surface: 622.428  Positive charged surface: 434.73  Negative charged surface: 187.697  Volume: 361
  Hydrophobic surface: 402.936  Hydrophilic surface: 219.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.