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ASINEX-ZINC01364248

 MMsINC code: MMs00247936
Type: Neutral
Formula: C18H16F3N3O3S2
SMILES:   s1cccc1-c1nc(on1)C1CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChI:   InChI=1/C18H16F3N3O3S2/c19-18(20,21)13-6-1-2-8-15(13)29(25,26)24-9-3-5-12(11-24)17-22-16(23-27-17)14-7-4-10-28-14/h1-2,4,6-8,10,12H,3,5,9,11H2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.47 g/mol  logS: -6.0327  SlogP: 4.6967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991162  Sterimol/B1: 2.29594  Sterimol/B2: 2.51076  Sterimol/B3: 5.7448
  Sterimol/B4: 7.76618  Sterimol/L: 17.7739 
 
 Surface and Volume Properties
  Accessible surface: 613.053  Positive charged surface: 269.479  Negative charged surface: 343.574  Volume: 350
  Hydrophobic surface: 440.833  Hydrophilic surface: 172.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.