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PUBCHEM-ZINC03583944

 MMsINC code: MMs03017288
Type: Neutral
Formula: C18H14N2O6S2
SMILES:   S1(=O)(=O)N(S(=O)(=O)c2c1cccc2)NC(=O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C18H14N2O6S2/c21-18(12-26-15-10-9-13-5-1-2-6-14(13)11-15)19-20-27(22,23)16-7-3-4-8-17(16)28(20,24)25/h1-11H,12H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.45 g/mol  logS: -5.80805  SlogP: 1.643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335461  Sterimol/B1: 3.9403  Sterimol/B2: 3.94197  Sterimol/B3: 4.12971
  Sterimol/B4: 4.32797  Sterimol/L: 20.6791 
 
 Surface and Volume Properties
  Accessible surface: 641.494  Positive charged surface: 277.665  Negative charged surface: 352.757  Volume: 333.875
  Hydrophobic surface: 460.008  Hydrophilic surface: 181.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.