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IFLAB-ZINC04328783

 MMsINC code: MMs02042161
Type: Neutral
Formula: C17H19FN4O2S2
SMILES:   s1c(nnc1SCC(=O)NC1CCCC1)NC(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C17H19FN4O2S2/c18-12-7-5-11(6-8-12)9-14(23)20-16-21-22-17(26-16)25-10-15(24)19-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,19,24)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=61.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.40116  SlogP: 3.00927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281198  Sterimol/B1: 2.43804  Sterimol/B2: 4.63246  Sterimol/B3: 4.8164
  Sterimol/B4: 6.27811  Sterimol/L: 20.4149 
 
 Surface and Volume Properties
  Accessible surface: 672.632  Positive charged surface: 390.396  Negative charged surface: 282.236  Volume: 347.875
  Hydrophobic surface: 501.067  Hydrophilic surface: 171.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.