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ASINEX-ZINC00260407

 MMsINC code: MMs00101716
Type: Neutral
Formula: C18H17N3OS
SMILES:   s1c(C)c(nc1NC(=O)c1cccnc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C18H17N3OS/c1-11-6-7-14(9-12(11)2)16-13(3)23-18(20-16)21-17(22)15-5-4-8-19-10-15/h4-10H,1-3H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.22451  SlogP: 4.38266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017155  Sterimol/B1: 2.41616  Sterimol/B2: 3.68107  Sterimol/B3: 3.89559
  Sterimol/B4: 6.43482  Sterimol/L: 18.178 
 
 Surface and Volume Properties
  Accessible surface: 577.396  Positive charged surface: 348.868  Negative charged surface: 228.528  Volume: 309.25
  Hydrophobic surface: 498.117  Hydrophilic surface: 79.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.