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ASINEX-ZINC01364257

 MMsINC code: MMs00247941
Type: Neutral
Formula: C18H16F3N3O3S2
SMILES:   s1cccc1-c1nc(on1)C1CCCN(S(=O)(=O)c2cc(ccc2)C(F)(F)F)C1
InChI:   InChI=1/C18H16F3N3O3S2/c19-18(20,21)13-5-1-6-14(10-13)29(25,26)24-8-2-4-12(11-24)17-22-16(23-27-17)15-7-3-9-28-15/h1,3,5-7,9-10,12H,2,4,8,11H2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7242 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: 0.0875538  Sterimol/B1: 2.55406  Sterimol/B2: 4.99217  Sterimol/B3: 5.72218
  Sterimol/B4: 6.807  Sterimol/L: 16.616 
 
 Surface and Volume Properties
  Accessible surface: 630.77  Positive charged surface: 267.443  Negative charged surface: 363.328  Volume: 353.625
  Hydrophobic surface: 429.068  Hydrophilic surface: 201.702
 
 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.