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FDA-ZINC00538564

 MMsINC code: MMs01725193
Type: Neutral
Formula: C18H14F4N2O4S
SMILES:   S(=O)(=O)(CC(O)(C(=O)Nc1cc(C(F)(F)F)c(cc1)C#N)C)c1ccc(F)cc1
InChI:   InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.378 g/mol  logS: -5.34913  SlogP: 3.19108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863058  Sterimol/B1: 1.969  Sterimol/B2: 3.01498  Sterimol/B3: 6.13126
  Sterimol/B4: 6.31479  Sterimol/L: 18.6322 
 
 Surface and Volume Properties
  Accessible surface: 622.458  Positive charged surface: 254.462  Negative charged surface: 367.996  Volume: 335.625
  Hydrophobic surface: 343.916  Hydrophilic surface: 278.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.