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ASINEX-ZINC04713368

 MMsINC code: MMs00362857
Type: Neutral
Formula: C14H11N3O2S
SMILES:   S(=O)(=O)(\N=C(/NC#N)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H11N3O2S/c15-11-16-14(12-7-3-1-4-8-12)17-20(18,19)13-9-5-2-6-10-13/h1-10H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.327 g/mol  logS: -4.10606  SlogP: 1.89278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13722  Sterimol/B1: 2.33555  Sterimol/B2: 3.72989  Sterimol/B3: 3.80412
  Sterimol/B4: 8.18426  Sterimol/L: 13.8842 
 
 Surface and Volume Properties
  Accessible surface: 499.647  Positive charged surface: 250.675  Negative charged surface: 248.972  Volume: 255.75
  Hydrophobic surface: 351.695  Hydrophilic surface: 147.952
 
 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.