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ASINEX-ZINC01223593

 MMsINC code: MMs00232380
Type: Neutral
Formula: C20H17N3O2S
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C20H17N3O2S/c1-13-5-3-4-6-17(13)22-19(24)12-26-20-15(11-21)9-14-7-8-16(25-2)10-18(14)23-20/h3-10H,12H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -5.86429  SlogP: 4.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124556  Sterimol/B1: 2.1949  Sterimol/B2: 3.02168  Sterimol/B3: 3.59168
  Sterimol/B4: 9.88856  Sterimol/L: 18.4424 
 
 Surface and Volume Properties
  Accessible surface: 639.697  Positive charged surface: 378.581  Negative charged surface: 255.695  Volume: 341.25
  Hydrophobic surface: 479.9  Hydrophilic surface: 159.797
 
 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.