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ASINEX-ZINC00915355

 MMsINC code: MMs00218089
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S(CC(=O)NCc1ccc(OC)cc1)c1nc2c(cc1C#N)c(ccc2C)C
InChI:   InChI=1/C22H21N3O2S/c1-14-4-5-15(2)21-19(14)10-17(11-23)22(25-21)28-13-20(26)24-12-16-6-8-18(27-3)9-7-16/h4-10H,12-13H2,1-3H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.28225  SlogP: 4.40682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270738  Sterimol/B1: 3.26085  Sterimol/B2: 4.16066  Sterimol/B3: 4.83108
  Sterimol/B4: 7.14286  Sterimol/L: 20.2551 
 
 Surface and Volume Properties
  Accessible surface: 690.799  Positive charged surface: 419.284  Negative charged surface: 266.204  Volume: 377.125
  Hydrophobic surface: 513.174  Hydrophilic surface: 177.625
 
 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.