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ASINEX-ZINC01326834

 MMsINC code: MMs00235580
Type: Neutral
Formula: C16H20N6O2S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC=2n3ncnc3N=C(C=2)C)cc1
InChI:   InChI=1/C16H20N6O2S/c1-4-21(5-2)25(23,24)14-8-6-13(7-9-14)20-15-10-12(3)19-16-17-11-18-22(15)16/h6-11,20H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.442 g/mol  logS: -3.87708  SlogP: 2.3251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103066  Sterimol/B1: 2.24964  Sterimol/B2: 3.83504  Sterimol/B3: 5.51258
  Sterimol/B4: 6.35956  Sterimol/L: 16.5896 
 
 Surface and Volume Properties
  Accessible surface: 594.412  Positive charged surface: 378.993  Negative charged surface: 215.419  Volume: 328.75
  Hydrophobic surface: 376.259  Hydrophilic surface: 218.153
 
 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.