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MAYBRIDGE-ZINC01031165

 MMsINC code: MMs02149527
Type: Neutral
Formula: C18H17F3N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C18H17F3N2O4S/c19-18(20,21)14-3-1-2-13(12-14)17(24)22-15-4-6-16(7-5-15)28(25,26)23-8-10-27-11-9-23/h1-7,12H,8-11H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.404 g/mol  logS: -4.61646  SlogP: 3.2901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334852  Sterimol/B1: 2.4651  Sterimol/B2: 2.53559  Sterimol/B3: 5.03768
  Sterimol/B4: 6.01038  Sterimol/L: 18.9307 
 
 Surface and Volume Properties
  Accessible surface: 618.658  Positive charged surface: 316.095  Negative charged surface: 302.563  Volume: 337
  Hydrophobic surface: 411.193  Hydrophilic surface: 207.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.