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ASINEX-ZINC00462854

 MMsINC code: MMs00135799
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)C(CC)CC)cc1
InChI:   InChI=1/C16H19N3O2S/c1-3-11(4-2)14(20)18-13-7-5-12(6-8-13)15(21)19-16-17-9-10-22-16/h5-11H,3-4H2,1-2H3,(H,18,20)(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.46967  SlogP: 3.7701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420022  Sterimol/B1: 2.3954  Sterimol/B2: 3.10298  Sterimol/B3: 5.46228
  Sterimol/B4: 5.4637  Sterimol/L: 18.953 
 
 Surface and Volume Properties
  Accessible surface: 570.732  Positive charged surface: 348.329  Negative charged surface: 222.403  Volume: 302
  Hydrophobic surface: 432.115  Hydrophilic surface: 138.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.