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ASINEX-ZINC04848881

 MMsINC code: MMs00379273
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(CC(=O)Nc1cc(OCC)ccc1OCC)c1nc2c(cc1C#N)cc(cc2)C
InChI:   InChI=1/C23H23N3O3S/c1-4-28-18-7-9-21(29-5-2)20(12-18)25-22(27)14-30-23-17(13-24)11-16-10-15(3)6-8-19(16)26-23/h6-12H,4-5,14H2,1-3H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -6.88254  SlogP: 4.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01732  Sterimol/B1: 2.43377  Sterimol/B2: 3.22015  Sterimol/B3: 4.26911
  Sterimol/B4: 11.1464  Sterimol/L: 20.9341 
 
 Surface and Volume Properties
  Accessible surface: 756.808  Positive charged surface: 474.214  Negative charged surface: 277.18  Volume: 403.5
  Hydrophobic surface: 544.015  Hydrophilic surface: 212.793
 
 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.