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PUBCHEM-ZINC04035782

 MMsINC code: MMs03087888
Type: Neutral
Formula: C18H18F3N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc1
InChI:   InChI=1/C18H18F3N3O4S/c19-18(20,21)28-15-7-5-14(6-8-15)23-17(25)13-3-2-10-24(12-13)29(26,27)16-4-1-9-22-11-16/h1,4-9,11,13H,2-3,10,12H2,(H,23,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=67.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.419 g/mol  logS: -3.53492  SlogP: 3.4395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816608  Sterimol/B1: 2.48589  Sterimol/B2: 3.26334  Sterimol/B3: 5.14524
  Sterimol/B4: 7.741  Sterimol/L: 18.3218 
 
 Surface and Volume Properties
  Accessible surface: 624.553  Positive charged surface: 332.197  Negative charged surface: 292.356  Volume: 346.625
  Hydrophobic surface: 399.714  Hydrophilic surface: 224.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.