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CHEMBRIDGE-ZINC04471966

 MMsINC code: MMs00769778
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1c2c(CCCC2)c(C#N)c1-n1cccc1\C=N/CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H25N3O2S/c1-28-21-10-9-17(14-22(21)29-2)11-12-26-16-18-6-5-13-27(18)24-20(15-25)19-7-3-4-8-23(19)30-24/h5-6,9-10,13-14,16H,3-4,7-8,11-12H2,1-2H3/b26-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.13465  SlogP: 4.96799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694834  Sterimol/B1: 2.34387  Sterimol/B2: 2.67762  Sterimol/B3: 6.0298
  Sterimol/B4: 7.41655  Sterimol/L: 19.6397 
 
 Surface and Volume Properties
  Accessible surface: 711.394  Positive charged surface: 486.093  Negative charged surface: 225.301  Volume: 406
  Hydrophobic surface: 586.536  Hydrophilic surface: 124.858
 
 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.