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ASINEX-ZINC04475525

 MMsINC code: MMs00339475
Type: Neutral
Formula: C19H14N2O6S
SMILES:   S(O)(=O)(=O)c1oc(cc1)\C=N\NC(=O)C1c2c(Oc3c1cccc3)cccc2
InChI:   InChI=1/C19H14N2O6S/c22-19(21-20-11-12-9-10-17(26-12)28(23,24)25)18-13-5-1-3-7-15(13)27-16-8-4-2-6-14(16)18/h1-11,18H,(H,21,22)(H,23,24,25)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.395 g/mol  logS: -5.90393  SlogP: 2.3485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839209  Sterimol/B1: 2.35775  Sterimol/B2: 2.76116  Sterimol/B3: 5.0037
  Sterimol/B4: 9.39493  Sterimol/L: 16.6303 
 
 Surface and Volume Properties
  Accessible surface: 638.058  Positive charged surface: 316.449  Negative charged surface: 321.608  Volume: 332.5
  Hydrophobic surface: 437.929  Hydrophilic surface: 200.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00339476
ASINEX-ZINC04475525