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PUBCHEM-ZINC02819993

 MMsINC code: MMs02932423
Type: Neutral
Formula: C28H12N4O4S
SMILES:   S1(=O)(=O)c2c(cc(Oc3cc(C#N)c(cc3)C#N)cc2)-c2cc(Oc3cc(C#N)c(c
c3)C#N)ccc12
InChI:   InChI=1/C28H12N4O4S/c29-13-17-1-3-21(9-19(17)15-31)35-23-5-7-27-25(11-23)26-12-24(6-8-28(26)37(27,33)34)36-22-4-2-18(14-30)20(10-22)16-32/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.494 g/mol  logS: -9.09945  SlogP: 5.57114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041979  Sterimol/B1: 3.06727  Sterimol/B2: 3.38696  Sterimol/B3: 6.03491
  Sterimol/B4: 6.27429  Sterimol/L: 24.6329 
 
 Surface and Volume Properties
  Accessible surface: 771.751  Positive charged surface: 317.071  Negative charged surface: 443.207  Volume: 436.375
  Hydrophobic surface: 411.772  Hydrophilic surface: 359.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.