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ENAMINE-ZINC03562898

 MMsINC code: MMs01509870
Type: Neutral
Formula: C25H23FN2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)NCc2ccc(F)cc2)=O)c(OC)
cc1
InChI:   InChI=1/C25H23FN2O6S/c1-33-23-11-10-20(35(31,32)28-13-12-18-4-2-3-5-22(18)28)14-21(23)25(30)34-16-24(29)27-15-17-6-8-19(26)9-7-17/h2-11,14H,12-13,15-16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.531 g/mol  logS: -5.97373  SlogP: 3.32527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447719  Sterimol/B1: 2.2959  Sterimol/B2: 2.72308  Sterimol/B3: 5.64778
  Sterimol/B4: 11.1698  Sterimol/L: 22.3955 
 
 Surface and Volume Properties
  Accessible surface: 790.874  Positive charged surface: 477.468  Negative charged surface: 313.406  Volume: 435.875
  Hydrophobic surface: 647.299  Hydrophilic surface: 143.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.