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ENAMINE-ZINC06879879

 MMsINC code: MMs01708560
Type: Neutral
Formula: C18H19FN6O3S
SMILES:   S(=O)(=O)(N(CCCC(=O)Nc1ccc(-n2nnnc2)cc1)C)c1ccc(F)cc1
InChI:   InChI=1/C18H19FN6O3S/c1-24(29(27,28)17-10-4-14(19)5-11-17)12-2-3-18(26)21-15-6-8-16(9-7-15)25-13-20-22-23-25/h4-11,13H,2-3,12H2,1H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.34199  SlogP: 1.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036334  Sterimol/B1: 2.12625  Sterimol/B2: 2.45481  Sterimol/B3: 5.29358
  Sterimol/B4: 6.26978  Sterimol/L: 22.2551 
 
 Surface and Volume Properties
  Accessible surface: 669.32  Positive charged surface: 351.076  Negative charged surface: 284.416  Volume: 361.75
  Hydrophobic surface: 527.98  Hydrophilic surface: 141.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.