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ASINEX-ZINC00558429

 MMsINC code: MMs00139513
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H19N3O2S/c1-13(21)18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)17(22)16-3-2-12-23-16/h2-7,12H,8-11H2,1H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.31173  SlogP: 2.6689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521716  Sterimol/B1: 3.24813  Sterimol/B2: 3.86975  Sterimol/B3: 3.98788
  Sterimol/B4: 5.39947  Sterimol/L: 17.917 
 
 Surface and Volume Properties
  Accessible surface: 569.883  Positive charged surface: 343.089  Negative charged surface: 226.795  Volume: 308.625
  Hydrophobic surface: 471.376  Hydrophilic surface: 98.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.