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CHEMBLOCK-ZINC00846452

 MMsINC code: MMs00509366
Type: Tautomer
Formula: C20H16N2O3S
SMILES:   s1c2c(nc1N1C(C(C(=O)C)=C(O)C1=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C20H16N2O3S/c1-11-7-9-13(10-8-11)17-16(12(2)23)18(24)19(25)22(17)20-21-14-5-3-4-6-15(14)26-20/h3-10,17,24H,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -5.68669  SlogP: 4.18922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132299  Sterimol/B1: 2.15617  Sterimol/B2: 2.93643  Sterimol/B3: 4.68688
  Sterimol/B4: 10.0789  Sterimol/L: 14.84 
 
 Surface and Volume Properties
  Accessible surface: 578.281  Positive charged surface: 320.075  Negative charged surface: 258.206  Volume: 330.75
  Hydrophobic surface: 440.278  Hydrophilic surface: 138.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00509365
CHEMBLOCK-ZINC00846452