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ENAMINE-ZINC03478351

 MMsINC code: MMs01464624
Type: Neutral
Formula: C24H21FN2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)Nc1ccccc1F)=O
InChI:   InChI=1/C24H21FN2O5S/c1-2-15-27(19-10-4-3-5-11-19)33(30,31)20-12-8-9-18(16-20)24(29)32-17-23(28)26-22-14-7-6-13-21(22)25/h2-14,16H,1,15,17H2,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.505 g/mol  logS: -6.29167  SlogP: 4.0025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540301  Sterimol/B1: 2.097  Sterimol/B2: 3.57421  Sterimol/B3: 5.07879
  Sterimol/B4: 7.99904  Sterimol/L: 20.9568 
 
 Surface and Volume Properties
  Accessible surface: 717.096  Positive charged surface: 380.478  Negative charged surface: 336.617  Volume: 417.75
  Hydrophobic surface: 550.852  Hydrophilic surface: 166.244
 
 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.