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ASINEX-ZINC01223609

 MMsINC code: MMs00232393
Type: Neutral
Formula: C20H17N3O2S
SMILES:   S(CC(=O)NCc1ccccc1)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C20H17N3O2S/c1-25-17-8-7-15-9-16(11-21)20(23-18(15)10-17)26-13-19(24)22-12-14-5-3-2-4-6-14/h2-10H,12-13H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -5.64786  SlogP: 3.78998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282976  Sterimol/B1: 2.57166  Sterimol/B2: 3.61775  Sterimol/B3: 3.61836
  Sterimol/B4: 11.201  Sterimol/L: 17.2411 
 
 Surface and Volume Properties
  Accessible surface: 652.073  Positive charged surface: 393.226  Negative charged surface: 253.438  Volume: 345.75
  Hydrophobic surface: 471.009  Hydrophilic surface: 181.064
 
 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.