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ASINEX-ZINC00907353

 MMsINC code: MMs00215479
Type: Neutral
Formula: C23H21N3O2S
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1nc2c(cc1C#N)cc(OCC)cc2
InChI:   InChI=1/C23H21N3O2S/c1-2-28-19-9-10-20-17(13-19)12-18(14-24)23(25-20)29-15-22(27)26-11-5-7-16-6-3-4-8-21(16)26/h3-4,6,8-10,12-13H,2,5,7,11,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -6.31068  SlogP: 4.57665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105103  Sterimol/B1: 2.68967  Sterimol/B2: 2.85705  Sterimol/B3: 3.2846
  Sterimol/B4: 9.62875  Sterimol/L: 20.8414 
 
 Surface and Volume Properties
  Accessible surface: 697.039  Positive charged surface: 418.492  Negative charged surface: 272.864  Volume: 381.875
  Hydrophobic surface: 526.007  Hydrophilic surface: 171.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.