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ASINEX-ZINC00144060

 MMsINC code: MMs00082136
Type: Neutral
Formula: C17H13N3O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1NC(=O)c1ccccc1
InChI:   InChI=1/C17H13N3O2S/c21-15(12-6-2-1-3-7-12)19-14-9-5-4-8-13(14)16(22)20-17-18-10-11-23-17/h1-11H,(H,19,21)(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -4.79623  SlogP: 3.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149053  Sterimol/B1: 2.55849  Sterimol/B2: 2.81175  Sterimol/B3: 3.87728
  Sterimol/B4: 9.01594  Sterimol/L: 15.6211 
 
 Surface and Volume Properties
  Accessible surface: 540.979  Positive charged surface: 291.355  Negative charged surface: 249.624  Volume: 291.125
  Hydrophobic surface: 455.781  Hydrophilic surface: 85.198
 
 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.