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ASINEX-ZINC00802686

 MMsINC code: MMs00170937
Type: Neutral
Formula: C18H21FN2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccc(F)cc1OC
InChI:   InChI=1/C18H21FN2O4S/c1-24-16-6-4-3-5-15(16)20-9-11-21(12-10-20)26(22,23)18-8-7-14(19)13-17(18)25-2/h3-8,13H,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.44 g/mol  logS: -3.56477  SlogP: 2.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118627  Sterimol/B1: 2.18795  Sterimol/B2: 2.24579  Sterimol/B3: 5.773
  Sterimol/B4: 7.39529  Sterimol/L: 16.8432 
 
 Surface and Volume Properties
  Accessible surface: 606.243  Positive charged surface: 409.711  Negative charged surface: 196.532  Volume: 339.25
  Hydrophobic surface: 537.654  Hydrophilic surface: 68.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.