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ASINEX-ZINC05018023

 MMsINC code: MMs00437040
Type: Neutral
Formula: C13H9FN4O3S
SMILES:   S(Oc1cc(-n2nnnc2)ccc1)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C13H9FN4O3S/c14-10-4-6-13(7-5-10)22(19,20)21-12-3-1-2-11(8-12)18-9-15-16-17-18/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.304 g/mol  logS: -3.44564  SlogP: 1.5691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647846  Sterimol/B1: 2.21395  Sterimol/B2: 2.48536  Sterimol/B3: 4.28849
  Sterimol/B4: 6.65687  Sterimol/L: 14.8645 
 
 Surface and Volume Properties
  Accessible surface: 482.952  Positive charged surface: 186.574  Negative charged surface: 263.072  Volume: 254.125
  Hydrophobic surface: 361.324  Hydrophilic surface: 121.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.