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ASINEX-ZINC00646565

 MMsINC code: MMs00144965
Type: Neutral
Formula: C21H16F3N5OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2n(nc(c2)C)-c2ccccc2)nc(c1)C(F)(F)F
InChI:   InChI=1/C21H16F3N5OS2/c1-13-10-18(29(28-13)14-6-3-2-4-7-14)27-19(30)12-32-20-25-15(16-8-5-9-31-16)11-17(26-20)21(22,23)24/h2-11H,12H2,1H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=120.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.519 g/mol  logS: -7.91307  SlogP: 5.76032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104809  Sterimol/B1: 2.17326  Sterimol/B2: 2.72203  Sterimol/B3: 2.96777
  Sterimol/B4: 10.1612  Sterimol/L: 20.4793 
 
 Surface and Volume Properties
  Accessible surface: 733.267  Positive charged surface: 310.93  Negative charged surface: 422.337  Volume: 397.25
  Hydrophobic surface: 524.934  Hydrophilic surface: 208.333
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.