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ASINEX-ZINC04388673

 MMsINC code: MMs00332305
Type: Neutral
Formula: C17H16F3N5O2S
SMILES:   S(CCC(=O)Nc1cn(nc1C)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C17H16F3N5O2S/c1-10-12(9-25(2)24-10)21-15(26)5-7-28-16-22-11(13-4-3-6-27-13)8-14(23-16)17(18,19)20/h3-4,6,8-9H,5,7H2,1-2H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.408 g/mol  logS: -5.60477  SlogP: 4.58892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719253  Sterimol/B1: 2.0926  Sterimol/B2: 2.51195  Sterimol/B3: 2.81494
  Sterimol/B4: 7.82388  Sterimol/L: 20.1787 
 
 Surface and Volume Properties
  Accessible surface: 670.792  Positive charged surface: 355.88  Negative charged surface: 314.912  Volume: 340.625
  Hydrophobic surface: 429.23  Hydrophilic surface: 241.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.