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ASINEX-ZINC04130577

 MMsINC code: MMs00307821
Type: Neutral
Formula: C16H16N6OS2
SMILES:   S(CC#N)c1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C16H16N6OS2/c1-11-8-12(2)19-15(18-11)25-10-14-20-21-16(24-7-5-17)22(14)9-13-4-3-6-23-13/h3-4,6,8H,7,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.477 g/mol  logS: -6.14987  SlogP: 3.76702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728034  Sterimol/B1: 2.32082  Sterimol/B2: 2.52693  Sterimol/B3: 5.15095
  Sterimol/B4: 8.49111  Sterimol/L: 18.6114 
 
 Surface and Volume Properties
  Accessible surface: 631.904  Positive charged surface: 357.785  Negative charged surface: 274.119  Volume: 340
  Hydrophobic surface: 413.832  Hydrophilic surface: 218.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.