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COMGENEX-ZINC04716884

 MMsINC code: MMs01154583
Type: Neutral
Formula: C19H25FN4O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1F)C(=O)NC(CC)C
InChI:   InChI=1/C19H25FN4O3S/c1-4-13(2)21-18(25)16-12-28-17(22-16)11-24(9-10-27-3)19(26)23-15-8-6-5-7-14(15)20/h5-8,12-13H,4,9-11H2,1-3H3,(H,21,25)(H,23,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=57.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -3.38441  SlogP: 3.7574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083212  Sterimol/B1: 3.40757  Sterimol/B2: 4.18066  Sterimol/B3: 5.00908
  Sterimol/B4: 8.45836  Sterimol/L: 16.741 
 
 Surface and Volume Properties
  Accessible surface: 700.101  Positive charged surface: 461.752  Negative charged surface: 238.35  Volume: 381.375
  Hydrophobic surface: 598.605  Hydrophilic surface: 101.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.