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ASINEX-ZINC02133826

 MMsINC code: MMs00264158
Type: Neutral
Formula: C16H13FN4O2S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChI:   InChI=1/C16H13FN4O2S3/c17-11-1-3-12(4-2-11)19-15(24)20-13-5-7-14(8-6-13)26(22,23)21-16-18-9-10-25-16/h1-10H,(H,18,21)(H2,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -5.89688  SlogP: 3.8919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449824  Sterimol/B1: 2.57077  Sterimol/B2: 3.90841  Sterimol/B3: 4.78864
  Sterimol/B4: 4.85816  Sterimol/L: 18.6856 
 
 Surface and Volume Properties
  Accessible surface: 599.801  Positive charged surface: 296.19  Negative charged surface: 303.611  Volume: 326.375
  Hydrophobic surface: 404.254  Hydrophilic surface: 195.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.