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ENAMINE-ZINC04891418

 MMsINC code: MMs01562221
Type: Neutral
Formula: C21H22N4OS
SMILES:   S(CC(=O)N1CCCCC1)c1nc(Nc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C21H22N4OS/c26-19(25-13-7-2-8-14-25)15-27-21-23-18-12-6-5-11-17(18)20(24-21)22-16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=70.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -6.50987  SlogP: 4.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246726  Sterimol/B1: 2.51302  Sterimol/B2: 2.92938  Sterimol/B3: 3.10392
  Sterimol/B4: 10.6897  Sterimol/L: 17.7226 
 
 Surface and Volume Properties
  Accessible surface: 646.495  Positive charged surface: 407.337  Negative charged surface: 234.702  Volume: 360.875
  Hydrophobic surface: 543.836  Hydrophilic surface: 102.659
 
 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.