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ASINEX-ZINC01337095

 MMsINC code: MMs00238842
Type: Neutral
Formula: C26H21FN4OS2
SMILES:   s1cc(nc1N1CCN(CC1)C(=O)N1c2c(Sc3c1cccc3)cccc2)-c1ccc(F)cc1
InChI:   InChI=1/C26H21FN4OS2/c27-19-11-9-18(10-12-19)20-17-33-25(28-20)29-13-15-30(16-14-29)26(32)31-21-5-1-3-7-23(21)34-24-8-4-2-6-22(24)31/h1-12,17H,13-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.611 g/mol  logS: -7.67624  SlogP: 6.4941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103846  Sterimol/B1: 2.43768  Sterimol/B2: 3.52342  Sterimol/B3: 6.93071
  Sterimol/B4: 8.05429  Sterimol/L: 19.215 
 
 Surface and Volume Properties
  Accessible surface: 709.714  Positive charged surface: 373.791  Negative charged surface: 335.922  Volume: 430
  Hydrophobic surface: 629.96  Hydrophilic surface: 79.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.