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ASINEX-ZINC04349668

 MMsINC code: MMs00326621
Type: Neutral
Formula: C25H23N3OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1nc(nc2c1cccc2CC)-c1ccccc1
InChI:   InChI=1/C25H23N3OS/c1-3-18-12-8-14-21-23(18)27-24(19-10-5-4-6-11-19)28-25(21)30-16-22(29)26-20-13-7-9-17(2)15-20/h4-15H,3,16H2,1-2H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.545 g/mol  logS: -9.29878  SlogP: 5.89839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173133  Sterimol/B1: 2.1088  Sterimol/B2: 4.05433  Sterimol/B3: 5.56631
  Sterimol/B4: 8.56927  Sterimol/L: 19.9136 
 
 Surface and Volume Properties
  Accessible surface: 716.961  Positive charged surface: 407.332  Negative charged surface: 299.124  Volume: 408.25
  Hydrophobic surface: 602.377  Hydrophilic surface: 114.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.