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ASINEX-ZINC01359578

 MMsINC code: MMs00245703
Type: Neutral
Formula: C19H17F2N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(F)cc1)c1cc(F)ccc1
InChI:   InChI=1/C19H17F2N3O3S/c20-15-8-6-13(7-9-15)18-22-19(27-23-18)14-3-2-10-24(12-14)28(25,26)17-5-1-4-16(21)11-17/h1,4-9,11,14H,2-3,10,12H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.425 g/mol  logS: -5.94356  SlogP: 3.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605767  Sterimol/B1: 3.21867  Sterimol/B2: 4.56825  Sterimol/B3: 4.58061
  Sterimol/B4: 6.78985  Sterimol/L: 19.037 
 
 Surface and Volume Properties
  Accessible surface: 627.073  Positive charged surface: 317.702  Negative charged surface: 309.371  Volume: 341
  Hydrophobic surface: 529.8  Hydrophilic surface: 97.273
 
 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.