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PUBCHEM-ZINC00630305

 MMsINC code: MMs02716143
Type: Neutral
Formula: C18H16N2O4S
SMILES:   S(=O)(=O)(Nc1ccncc1)c1ccc(Oc2ccccc2OC)cc1
InChI:   InChI=1/C18H16N2O4S/c1-23-17-4-2-3-5-18(17)24-15-6-8-16(9-7-15)25(21,22)20-14-10-12-19-13-11-14/h2-13H,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -3.62167  SlogP: 3.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965163  Sterimol/B1: 2.71832  Sterimol/B2: 3.77489  Sterimol/B3: 5.00875
  Sterimol/B4: 7.00997  Sterimol/L: 14.993 
 
 Surface and Volume Properties
  Accessible surface: 586.575  Positive charged surface: 378.762  Negative charged surface: 207.813  Volume: 316.625
  Hydrophobic surface: 481.226  Hydrophilic surface: 105.349
 
 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.