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ASINEX-ZINC02466078

 MMsINC code: MMs00271997
Type: Neutral
Formula: C18H21FN2O4S
SMILES:   S(=O)(=O)(Nc1ccc(F)cc1)c1ccc(NC(OCCCCC)=O)cc1
InChI:   InChI=1/C18H21FN2O4S/c1-2-3-4-13-25-18(22)20-15-9-11-17(12-10-15)26(23,24)21-16-7-5-14(19)6-8-16/h5-12,21H,2-4,13H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.44 g/mol  logS: -5.18003  SlogP: 4.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040447  Sterimol/B1: 3.70053  Sterimol/B2: 4.18196  Sterimol/B3: 5.2017
  Sterimol/B4: 5.43622  Sterimol/L: 20.2634 
 
 Surface and Volume Properties
  Accessible surface: 660.208  Positive charged surface: 397.776  Negative charged surface: 262.432  Volume: 339.875
  Hydrophobic surface: 494.645  Hydrophilic surface: 165.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.