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ENAMINE-ZINC03217413

 MMsINC code: MMs01311076
Type: Neutral
Formula: C23H22FN3O5S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)
cc1
InChI:   InChI=1/C23H22FN3O5S2/c24-17-7-11-19(12-8-17)33(29,30)26-22-6-2-1-5-21(22)23(28)25-18-9-13-20(14-10-18)34(31,32)27-15-3-4-16-27/h1-2,5-14,26H,3-4,15-16H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.575 g/mol  logS: -5.77763  SlogP: 3.6633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090822  Sterimol/B1: 2.11117  Sterimol/B2: 2.40146  Sterimol/B3: 6.8301
  Sterimol/B4: 8.84651  Sterimol/L: 17.6404 
 
 Surface and Volume Properties
  Accessible surface: 728.955  Positive charged surface: 389.58  Negative charged surface: 339.375  Volume: 426.875
  Hydrophobic surface: 572.465  Hydrophilic surface: 156.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.