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ENAMINE-ZINC06586583

 MMsINC code: MMs01678588
Type: Neutral
Formula: C17H16F2N6O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nnnn1-c1ccccc1)c1cc(F)c(F)cc1
InChI:   InChI=1/C17H16F2N6O2S/c18-15-7-6-14(12-16(15)19)28(26,27)24-10-8-23(9-11-24)17-20-21-22-25(17)13-4-2-1-3-5-13/h1-7,12H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.417 g/mol  logS: -4.02918  SlogP: 1.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114378  Sterimol/B1: 2.56067  Sterimol/B2: 3.65477  Sterimol/B3: 3.88086
  Sterimol/B4: 8.07428  Sterimol/L: 15.2988 
 
 Surface and Volume Properties
  Accessible surface: 600.969  Positive charged surface: 279.392  Negative charged surface: 287.631  Volume: 336.875
  Hydrophobic surface: 493.765  Hydrophilic surface: 107.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.