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ASINEX-ZINC00933873

 MMsINC code: MMs00226072
Type: Neutral
Formula: C20H17N3O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1)c1nc2c(cc1C#N)cc(OC)cc2
InChI:   InChI=1/C20H17N3O3S/c1-25-16-5-3-4-15(10-16)22-19(24)12-27-20-14(11-21)8-13-9-17(26-2)6-7-18(13)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)=104.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -5.7542  SlogP: 3.85448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011051  Sterimol/B1: 1.9914  Sterimol/B2: 2.93101  Sterimol/B3: 3.63169
  Sterimol/B4: 8.83707  Sterimol/L: 20.9597 
 
 Surface and Volume Properties
  Accessible surface: 655.36  Positive charged surface: 417.569  Negative charged surface: 232.385  Volume: 349.375
  Hydrophobic surface: 477.639  Hydrophilic surface: 177.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.