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ASINEX-ZINC04503557

 MMsINC code: MMs00344920
Type: Neutral
Formula: C20H26N4OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nnc(n1CC=C)Cc1ccccc1
InChI:   InChI=1/C20H26N4OS/c1-2-13-24-18(14-16-9-5-3-6-10-16)22-23-20(24)26-15-19(25)21-17-11-7-4-8-12-17/h2-3,5-6,9-10,17H,1,4,7-8,11-15H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.521 g/mol  logS: -5.27522  SlogP: 3.86227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586285  Sterimol/B1: 2.46899  Sterimol/B2: 3.68135  Sterimol/B3: 4.41046
  Sterimol/B4: 9.6053  Sterimol/L: 19.1535 
 
 Surface and Volume Properties
  Accessible surface: 674.045  Positive charged surface: 433.757  Negative charged surface: 240.288  Volume: 371.75
  Hydrophobic surface: 517.254  Hydrophilic surface: 156.791
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.