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COMGENEX-ZINC04880885

 MMsINC code: MMs01165845
Type: Neutral
Formula: C21H27FN4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NC1CCCCC1)Cc1ccc(F)cc1
InChI:   InChI=1/C21H27FN4OS/c22-17-10-8-15(9-11-17)13-19-24-21(28-25-19)26-12-4-5-16(14-26)20(27)23-18-6-2-1-3-7-18/h8-11,16,18H,1-7,12-14H2,(H,23,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=91.0189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -5.1328  SlogP: 3.93327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420961  Sterimol/B1: 2.74378  Sterimol/B2: 3.75333  Sterimol/B3: 4.28053
  Sterimol/B4: 7.58322  Sterimol/L: 19.8904 
 
 Surface and Volume Properties
  Accessible surface: 686.583  Positive charged surface: 495.292  Negative charged surface: 191.292  Volume: 379.875
  Hydrophobic surface: 611.05  Hydrophilic surface: 75.533
 
 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.