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ASINEX-ZINC01376449

 MMsINC code: MMs00250924
Type: Neutral
Formula: C20H25N3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(nc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C20H25N3O2S/c24-18(23-10-12-25-13-11-23)14-26-20-16-8-4-5-9-17(16)21-19(22-20)15-6-2-1-3-7-15/h4-5,8-9,15H,1-3,6-7,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -5.66459  SlogP: 3.6284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706187  Sterimol/B1: 2.55418  Sterimol/B2: 3.50653  Sterimol/B3: 3.80891
  Sterimol/B4: 10.9829  Sterimol/L: 16.2529 
 
 Surface and Volume Properties
  Accessible surface: 621.456  Positive charged surface: 436.672  Negative charged surface: 179.248  Volume: 356.75
  Hydrophobic surface: 524.483  Hydrophilic surface: 96.973
 
 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.