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CHEMBRIDGE-ZINC00645112

 MMsINC code: MMs00637702
Type: Neutral
Formula: C20H14N2O4S
SMILES:   S(CC(=O)c1ccc(Oc2ccccc2)cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C20H14N2O4S/c23-17(13-27-20-22-21-19(26-20)18-7-4-12-24-18)14-8-10-16(11-9-14)25-15-5-2-1-3-6-15/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.408 g/mol  logS: -8.42446  SlogP: 5.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267198  Sterimol/B1: 2.097  Sterimol/B2: 2.84082  Sterimol/B3: 4.54889
  Sterimol/B4: 6.81084  Sterimol/L: 22.0886 
 
 Surface and Volume Properties
  Accessible surface: 647.238  Positive charged surface: 307.165  Negative charged surface: 340.073  Volume: 339.125
  Hydrophobic surface: 488.699  Hydrophilic surface: 158.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.