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ENAMINE-ZINC03389472

 MMsINC code: MMs01412788
Type: Neutral
Formula: C23H22N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)COC(=O)c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C23H22N2O5S/c26-22(16-30-23(27)19-8-7-17-5-1-2-6-18(17)15-19)24-20-9-11-21(12-10-20)31(28,29)25-13-3-4-14-25/h1-2,5-12,15H,3-4,13-14,16H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -6.10686  SlogP: 3.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253262  Sterimol/B1: 2.99702  Sterimol/B2: 4.0585  Sterimol/B3: 4.49524
  Sterimol/B4: 5.99015  Sterimol/L: 23.4194 
 
 Surface and Volume Properties
  Accessible surface: 727.857  Positive charged surface: 420.567  Negative charged surface: 296.219  Volume: 397.625
  Hydrophobic surface: 584.505  Hydrophilic surface: 143.352
 
 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.