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COMGENEX-ZINC04373647

 MMsINC code: MMs01133411
Type: Neutral
Formula: C20H19FN4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)Nc1ccccc1F)Cc1ccccc1
InChI:   InChI=1/C20H19FN4OS/c21-15-9-4-5-10-16(15)22-19(26)17-11-6-12-25(17)20-23-18(24-27-20)13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,22,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=158.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -5.72904  SlogP: 3.87547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872735  Sterimol/B1: 2.68469  Sterimol/B2: 3.49914  Sterimol/B3: 4.66404
  Sterimol/B4: 9.00961  Sterimol/L: 16.2916 
 
 Surface and Volume Properties
  Accessible surface: 654.269  Positive charged surface: 406.58  Negative charged surface: 247.688  Volume: 348.375
  Hydrophobic surface: 587.731  Hydrophilic surface: 66.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.