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ASINEX-ZINC04848904

 MMsINC code: MMs00379296
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc2c(cc1C#N)cc(cc2)C
InChI:   InChI=1/C23H22N4O2S/c1-16-2-7-21-17(12-16)13-18(14-24)23(26-21)30-15-22(28)25-19-3-5-20(6-4-19)27-8-10-29-11-9-27/h2-7,12-13H,8-11,15H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=170.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.34625  SlogP: 3.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147628  Sterimol/B1: 2.91649  Sterimol/B2: 3.07543  Sterimol/B3: 3.50026
  Sterimol/B4: 8.4249  Sterimol/L: 22.5177 
 
 Surface and Volume Properties
  Accessible surface: 717.525  Positive charged surface: 452.085  Negative charged surface: 260.129  Volume: 396.25
  Hydrophobic surface: 532.56  Hydrophilic surface: 184.965
 
 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.