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ASINEX-ZINC00157904

 MMsINC code: MMs00083206
Type: Neutral
Formula: C14H16N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)nc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C14H16N2O5S/c1-19-12-6-5-11(8-13(12)20-2)22(17,18)16-10-4-7-14(21-3)15-9-10/h4-9,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.357 g/mol  logS: -2.25098  SlogP: 1.9082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124265  Sterimol/B1: 2.2228  Sterimol/B2: 4.22293  Sterimol/B3: 4.22783
  Sterimol/B4: 8.75773  Sterimol/L: 14.8184 
 
 Surface and Volume Properties
  Accessible surface: 542.848  Positive charged surface: 408.608  Negative charged surface: 134.24  Volume: 284
  Hydrophobic surface: 417.699  Hydrophilic surface: 125.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.