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COMGENEX-ZINC04753146

 MMsINC code: MMs01157674
Type: Neutral
Formula: C20H24FN5O2S
SMILES:   s1nc(nc1N1CCCC1C(=O)N1CCN(CC1)C(=O)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H24FN5O2S/c1-14(27)24-9-11-25(12-10-24)19(28)17-3-2-8-26(17)20-22-18(23-29-20)13-15-4-6-16(21)7-5-15/h4-7,17H,2-3,8-13H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.02197  SlogP: 1.92747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11701  Sterimol/B1: 3.7821  Sterimol/B2: 4.24698  Sterimol/B3: 4.78392
  Sterimol/B4: 7.89185  Sterimol/L: 15.7981 
 
 Surface and Volume Properties
  Accessible surface: 650.817  Positive charged surface: 457.492  Negative charged surface: 193.325  Volume: 377
  Hydrophobic surface: 560.622  Hydrophilic surface: 90.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.