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ENAMINE-ZINC06581730

 MMsINC code: MMs01677007
Type: Neutral
Formula: C17H16F2N6O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nnnn1-c1ccccc1)c1c(F)cccc1F
InChI:   InChI=1/C17H16F2N6O2S/c18-14-7-4-8-15(19)16(14)28(26,27)24-11-9-23(10-12-24)17-20-21-22-25(17)13-5-2-1-3-6-13/h1-8H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.514 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: 0.116959  Sterimol/B1: 2.5599  Sterimol/B2: 3.56893  Sterimol/B3: 4.13595
  Sterimol/B4: 8.07466  Sterimol/L: 15.1236 
 
 Surface and Volume Properties
  Accessible surface: 594.562  Positive charged surface: 288.299  Negative charged surface: 272.317  Volume: 336.375
  Hydrophobic surface: 489.851  Hydrophilic surface: 104.711
 
 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.