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ENAMINE-ZINC03468547

 MMsINC code: MMs01460530
Type: Neutral
Formula: C23H21FN2O5S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccc(F)cc1)=O
InChI:   InChI=1/C23H21FN2O5S/c1-2-26(20-6-4-3-5-7-20)32(29,30)21-14-8-17(9-15-21)23(28)31-16-22(27)25-19-12-10-18(24)11-13-19/h3-15H,2,16H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.494 g/mol  logS: -6.12265  SlogP: 3.8364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04256  Sterimol/B1: 2.54718  Sterimol/B2: 3.53373  Sterimol/B3: 5.2724
  Sterimol/B4: 7.52003  Sterimol/L: 21.2726 
 
 Surface and Volume Properties
  Accessible surface: 707.522  Positive charged surface: 374.49  Negative charged surface: 333.032  Volume: 400
  Hydrophobic surface: 551.225  Hydrophilic surface: 156.297
 
 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.