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ASINEX-ZINC04902074

 MMsINC code: MMs00399298
Type: Neutral
Formula: C18H16N6O2S
SMILES:   S(CC(=O)Nc1noc(c1)C)c1nc(nc2[nH]cnc12)-c1ccc(cc1)C
InChI:   InChI=1/C18H16N6O2S/c1-10-3-5-12(6-4-10)16-22-17-15(19-9-20-17)18(23-16)27-8-14(25)21-13-7-11(2)26-24-13/h3-7,9H,8H2,1-2H3,(H,21,24,25)(H,19,20,22,23)

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Potential Energy
Epot(MMFF94)=79.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.432 g/mol  logS: -7.23161  SlogP: 3.35554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00513751  Sterimol/B1: 2.2268  Sterimol/B2: 2.37637  Sterimol/B3: 2.51204
  Sterimol/B4: 12.0354  Sterimol/L: 18.455 
 
 Surface and Volume Properties
  Accessible surface: 642.569  Positive charged surface: 379.706  Negative charged surface: 257.552  Volume: 339.25
  Hydrophobic surface: 449.264  Hydrophilic surface: 193.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.