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ASINEX-ZINC01349290

 MMsINC code: MMs00242549
Type: Neutral
Formula: C20H19FN4S2
SMILES:   s1cc(nc1N1CCN(CC1)C(=S)Nc1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C20H19FN4S2/c21-16-8-6-15(7-9-16)18-14-27-20(23-18)25-12-10-24(11-13-25)19(26)22-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.53 g/mol  logS: -6.8079  SlogP: 4.4682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03946  Sterimol/B1: 2.81627  Sterimol/B2: 3.04089  Sterimol/B3: 4.30508
  Sterimol/B4: 5.86349  Sterimol/L: 20.5059 
 
 Surface and Volume Properties
  Accessible surface: 648.139  Positive charged surface: 355.285  Negative charged surface: 292.854  Volume: 362.375
  Hydrophobic surface: 565.119  Hydrophilic surface: 83.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.