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ASINEX-ZINC01349541

 MMsINC code: MMs00242581
Type: Neutral
Formula: C20H20N4S2
SMILES:   s1cc(nc1N1CCN(CC1)C(=S)Nc1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H20N4S2/c25-19(21-17-9-5-2-6-10-17)23-11-13-24(14-12-23)20-22-18(15-26-20)16-7-3-1-4-8-16/h1-10,15H,11-14H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.54 g/mol  logS: -6.51292  SlogP: 4.3291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043595  Sterimol/B1: 2.86278  Sterimol/B2: 3.83656  Sterimol/B3: 3.99685
  Sterimol/B4: 7.76579  Sterimol/L: 17.9498 
 
 Surface and Volume Properties
  Accessible surface: 636.232  Positive charged surface: 345.211  Negative charged surface: 291.022  Volume: 360.75
  Hydrophobic surface: 531.77  Hydrophilic surface: 104.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.