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ASINEX-ZINC00287924

MMsINC code: MMs00109587

Type: Neutral
Formula: C13H15F3N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C(F)(F)F)cc1
InChI:   InChI=1/C13H15F3N2O3S/c14-13(15,16)12(19)17-10-4-6-11(7-5-10)22(20,21)18-8-2-1-3-9-18/h4-7H,1-3,8-9H2,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.334 g/mol  logS: -3.33767  SlogP: 2.7819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066411  Sterimol/B1: 3.03171  Sterimol/B2: 3.8271  Sterimol/B3: 3.89285
  Sterimol/B4: 4.83852  Sterimol/L: 16.1395 
 
 Surface and Volume Properties
  Accessible surface: 519.748  Positive charged surface: 259.088  Negative charged surface: 260.66  Volume: 267.125
  Hydrophobic surface: 309.762  Hydrophilic surface: 209.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.