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ASINEX-ZINC00977012

 MMsINC code: MMs00227322
Type: Neutral
Formula: C20H17N3O3S
SMILES:   S(CC(=O)Nc1ccccc1OC)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C20H17N3O3S/c1-25-15-8-7-13-9-14(11-21)20(23-17(13)10-15)27-12-19(24)22-16-5-3-4-6-18(16)26-2/h3-10H,12H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.934 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: 0.0162869  Sterimol/B1: 2.46917  Sterimol/B2: 2.5533  Sterimol/B3: 3.70938
  Sterimol/B4: 10.4924  Sterimol/L: 18.3598 
 
 Surface and Volume Properties
  Accessible surface: 651.332  Positive charged surface: 415.529  Negative charged surface: 230.267  Volume: 349.875
  Hydrophobic surface: 481.297  Hydrophilic surface: 170.035
 
 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.