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ASINEX-ZINC01363227

 MMsINC code: MMs00247486
Type: Neutral
Formula: C17H19FN2O3S2
SMILES:   s1cccc1CNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChI:   InChI=1/C17H19FN2O3S2/c18-14-5-7-16(8-6-14)25(22,23)20-9-1-3-13(12-20)17(21)19-11-15-4-2-10-24-15/h2,4-8,10,13H,1,3,9,11-12H2,(H,19,21)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.48 g/mol  logS: -3.64942  SlogP: 2.8707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12673  Sterimol/B1: 3.1389  Sterimol/B2: 5.05377  Sterimol/B3: 5.20237
  Sterimol/B4: 5.71452  Sterimol/L: 15.3672 
 
 Surface and Volume Properties
  Accessible surface: 604.511  Positive charged surface: 317.129  Negative charged surface: 287.382  Volume: 330.75
  Hydrophobic surface: 502.858  Hydrophilic surface: 101.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.