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ENAMINE-ZINC03246132

 MMsINC code: MMs01327774
Type: Neutral
Formula: C25H23F3N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1C(O)=O)c1c(C)c(cc
(C)c1C)C
InChI:   InChI=1/C25H23F3N2O5S/c1-13-11-14(2)16(4)24(15(13)3)36(34,35)30(20-8-6-5-7-17(20)25(32)33)12-21(31)29-19-10-9-18(26)22(27)23(19)28/h5-11H,12H2,1-4H3,(H,29,31)(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.528 g/mol  logS: -7.24185  SlogP: 4.86978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308361  Sterimol/B1: 2.29553  Sterimol/B2: 3.54  Sterimol/B3: 6.36949
  Sterimol/B4: 9.44389  Sterimol/L: 15.0177 
 
 Surface and Volume Properties
  Accessible surface: 688.409  Positive charged surface: 358.039  Negative charged surface: 330.371  Volume: 436.75
  Hydrophobic surface: 561.49  Hydrophilic surface: 126.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs01327775
ENAMINE-ZINC03246132