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PUBCHEM-ZINC06793372

 MMsINC code: MMs03861573
Type: Neutral
Formula: C16H12N2O4S
SMILES:   S\1c2n(c3cc(OC)c(OC)cc3n2)C(=O)/C/1=C\c1occc1
InChI:   InChI=1/C16H12N2O4S/c1-20-12-7-10-11(8-13(12)21-2)18-15(19)14(23-16(18)17-10)6-9-4-3-5-22-9/h3-8H,1-2H3/b14-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -5.45377  SlogP: 3.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00469104  Sterimol/B1: 1.9818  Sterimol/B2: 2.37329  Sterimol/B3: 2.38098
  Sterimol/B4: 7.49484  Sterimol/L: 17.9346 
 
 Surface and Volume Properties
  Accessible surface: 553.409  Positive charged surface: 332.925  Negative charged surface: 220.484  Volume: 286
  Hydrophobic surface: 453.498  Hydrophilic surface: 99.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.