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ASINEX-ZINC01330161

 MMsINC code: MMs00237067
Type: Neutral
Formula: C18H14N4O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C#N)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H14N4O2S/c1-12-2-6-14(7-3-12)17-21-22-18(24-17)25-11-16(23)20-15-8-4-13(10-19)5-9-15/h2-9H,11H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -7.79633  SlogP: 3.6475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00608184  Sterimol/B1: 2.49269  Sterimol/B2: 2.64878  Sterimol/B3: 3.44438
  Sterimol/B4: 4.07235  Sterimol/L: 23.243 
 
 Surface and Volume Properties
  Accessible surface: 629.287  Positive charged surface: 326.106  Negative charged surface: 303.181  Volume: 320.375
  Hydrophobic surface: 399.274  Hydrophilic surface: 230.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.