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ASINEX-ZINC00237554

 MMsINC code: MMs00096196
Type: Neutral
Formula: C14H12N4OS
SMILES:   s1c2cc(ccc2nc1N)C(=O)Nc1ncccc1C
InChI:   InChI=1/C14H12N4OS/c1-8-3-2-6-16-12(8)18-13(19)9-4-5-10-11(7-9)20-14(15)17-10/h2-7H,1H3,(H2,15,17)(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.343 g/mol  logS: -3.57619  SlogP: 2.83422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0028965  Sterimol/B1: 2.02407  Sterimol/B2: 2.18948  Sterimol/B3: 2.51226
  Sterimol/B4: 6.70559  Sterimol/L: 16.906 
 
 Surface and Volume Properties
  Accessible surface: 505.003  Positive charged surface: 296.15  Negative charged surface: 208.853  Volume: 255.375
  Hydrophobic surface: 350.326  Hydrophilic surface: 154.677
 
 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.