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ASINEX-ZINC01363918

 MMsINC code: MMs00247793
Type: Neutral
Formula: C16H22N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C16H22N6O3S/c1-12(2)18-16(23)13-4-3-9-21(10-13)26(24,25)15-7-5-14(6-8-15)22-11-17-19-20-22/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,18,23)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.457 g/mol  logS: -2.10274  SlogP: 0.5876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134478  Sterimol/B1: 3.61229  Sterimol/B2: 3.71785  Sterimol/B3: 5.09601
  Sterimol/B4: 8.0075  Sterimol/L: 15.802 
 
 Surface and Volume Properties
  Accessible surface: 609.568  Positive charged surface: 341.478  Negative charged surface: 234.376  Volume: 338.375
  Hydrophobic surface: 430.059  Hydrophilic surface: 179.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.