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KEYORGANICS-ZINC01400567

 MMsINC code: MMs02106183
Type: Neutral
Formula: C20H16F3NO3S
SMILES:   s1ccc(OCc2ccc(OC)cc2)c1C(=O)Nc1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C20H16F3NO3S/c1-26-16-8-2-13(3-9-16)12-27-17-10-11-28-18(17)19(25)24-15-6-4-14(5-7-15)20(21,22)23/h2-11H,12H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.412 g/mol  logS: -6.08675  SlogP: 6.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501632  Sterimol/B1: 2.41248  Sterimol/B2: 2.82399  Sterimol/B3: 4.64599
  Sterimol/B4: 11.1377  Sterimol/L: 16.3619 
 
 Surface and Volume Properties
  Accessible surface: 660.536  Positive charged surface: 322.528  Negative charged surface: 338.008  Volume: 345.75
  Hydrophobic surface: 507.187  Hydrophilic surface: 153.349
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.