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ASINEX-ZINC06680573

 MMsINC code: MMs00444355
Type: Neutral
Formula: C15H15FN2O3S2
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1F
InChI:   InChI=1/C15H15FN2O3S2/c16-12-5-1-2-6-13(12)17-15(19)14-9-11(10-22-14)23(20,21)18-7-3-4-8-18/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.426 g/mol  logS: -3.92246  SlogP: 2.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774046  Sterimol/B1: 3.06368  Sterimol/B2: 3.67022  Sterimol/B3: 4.72265
  Sterimol/B4: 5.75327  Sterimol/L: 17.1435 
 
 Surface and Volume Properties
  Accessible surface: 561.111  Positive charged surface: 291.519  Negative charged surface: 269.591  Volume: 295.75
  Hydrophobic surface: 464.873  Hydrophilic surface: 96.238
 
 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.