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IFLAB-ZINC04176823

 MMsINC code: MMs02026333
Type: Neutral
Formula: C21H16N2O5S
SMILES:   s1c2c(cccc2)c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C(OC)=O
InChI:   InChI=1/C21H16N2O5S/c1-28-21(27)19-18(14-4-2-3-5-15(14)29-19)22-20(26)12-6-8-13(9-7-12)23-16(24)10-11-17(23)25/h2-9H,10-11H2,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.434 g/mol  logS: -5.78604  SlogP: 3.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348733  Sterimol/B1: 2.22662  Sterimol/B2: 3.744  Sterimol/B3: 4.16335
  Sterimol/B4: 10.8874  Sterimol/L: 17.5928 
 
 Surface and Volume Properties
  Accessible surface: 647.359  Positive charged surface: 364.954  Negative charged surface: 277.644  Volume: 356.5
  Hydrophobic surface: 511.369  Hydrophilic surface: 135.99
 
 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.