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ASINEX-ZINC01346455

 MMsINC code: MMs00241886
Type: Neutral
Formula: C18H16N6OS2
SMILES:   s1ccnc1NC(=O)CSc1ncnc2n(ncc12)-c1cc(C)c(cc1)C
InChI:   InChI=1/C18H16N6OS2/c1-11-3-4-13(7-12(11)2)24-16-14(8-22-24)17(21-10-20-16)27-9-15(25)23-18-19-5-6-26-18/h3-8,10H,9H2,1-2H3,(H,19,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.499 g/mol  logS: -6.80113  SlogP: 3.61964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910406  Sterimol/B1: 2.66981  Sterimol/B2: 3.32724  Sterimol/B3: 3.65361
  Sterimol/B4: 5.15849  Sterimol/L: 22.1849 
 
 Surface and Volume Properties
  Accessible surface: 660.11  Positive charged surface: 406.265  Negative charged surface: 247.306  Volume: 350.75
  Hydrophobic surface: 489.392  Hydrophilic surface: 170.718
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.