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ASINEX-ZINC00419931

 MMsINC code: MMs00132992
Type: Neutral
Formula: C17H19N3O2S
SMILES:   S(CC(=O)N(CC)CC)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C17H19N3O2S/c1-4-20(5-2)16(21)11-23-17-13(10-18)8-12-6-7-14(22-3)9-15(12)19-17/h6-9H,4-5,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.42839  SlogP: 3.07558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369607  Sterimol/B1: 2.03311  Sterimol/B2: 3.24127  Sterimol/B3: 4.74588
  Sterimol/B4: 9.61973  Sterimol/L: 16.3548 
 
 Surface and Volume Properties
  Accessible surface: 587.138  Positive charged surface: 371.583  Negative charged surface: 210.942  Volume: 318.25
  Hydrophobic surface: 393.005  Hydrophilic surface: 194.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.