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ASINEX-ZINC05001320

 MMsINC code: MMs00430462
Type: Neutral
Formula: C17H20N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(NC(=O)c2nccnc2)cc1
InChI:   InChI=1/C17H20N4O3S/c1-13-4-2-3-11-21(13)25(23,24)15-7-5-14(6-8-15)20-17(22)16-12-18-9-10-19-16/h5-10,12-13H,2-4,11H2,1H3,(H,20,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -1.98643  SlogP: 2.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658688  Sterimol/B1: 2.53723  Sterimol/B2: 3.27109  Sterimol/B3: 4.97784
  Sterimol/B4: 6.21904  Sterimol/L: 18.404 
 
 Surface and Volume Properties
  Accessible surface: 589.033  Positive charged surface: 408.801  Negative charged surface: 180.232  Volume: 322.25
  Hydrophobic surface: 449.922  Hydrophilic surface: 139.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.