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ASINEX-ZINC01362650

 MMsINC code: MMs00247136
Type: Neutral
Formula: C20H20N6O2S2
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)CSc1nnc(n1CCC)-c1ncccc1
InChI:   InChI=1/C20H20N6O2S2/c1-3-10-26-18(15-6-4-5-9-21-15)24-25-20(26)29-12-17(27)23-19-22-14-8-7-13(28-2)11-16(14)30-19/h4-9,11H,3,10,12H2,1-2H3,(H,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.552 g/mol  logS: -6.75949  SlogP: 4.3656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077977  Sterimol/B1: 2.02387  Sterimol/B2: 2.42889  Sterimol/B3: 3.17289
  Sterimol/B4: 8.47183  Sterimol/L: 24.3537 
 
 Surface and Volume Properties
  Accessible surface: 721.831  Positive charged surface: 455.049  Negative charged surface: 266.782  Volume: 394
  Hydrophobic surface: 542.376  Hydrophilic surface: 179.455
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.