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CHEMDIV-ZINC02497555

 MMsINC code: MMs00881787
Type: Neutral
Formula: C17H19FN2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1occc1)c1ccc(F)cc1
InChI:   InChI=1/C17H19FN2O4S/c18-14-3-5-16(6-4-14)25(22,23)20-9-7-13(8-10-20)17(21)19-12-15-2-1-11-24-15/h1-6,11,13H,7-10,12H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.413 g/mol  logS: -3.59432  SlogP: 2.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120958  Sterimol/B1: 3.56228  Sterimol/B2: 4.09672  Sterimol/B3: 4.93197
  Sterimol/B4: 6.32267  Sterimol/L: 16.1065 
 
 Surface and Volume Properties
  Accessible surface: 590.196  Positive charged surface: 324.154  Negative charged surface: 266.041  Volume: 322.125
  Hydrophobic surface: 475.182  Hydrophilic surface: 115.014
 
 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.