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PUBCHEM-ZINC02179603

 MMsINC code: MMs02881957
Type: Neutral
Formula: C28H22N4O6S2
SMILES:   S(=O)(=O)(Nc1oc2cc(ccc2n1)-c1cc2oc(nc2cc1)NS(=O)(=O)c1ccc(cc
1)C)c1ccc(cc1)C
InChI:   InChI=1/C28H22N4O6S2/c1-17-3-9-21(10-4-17)39(33,34)31-27-29-23-13-7-19(15-25(23)37-27)20-8-14-24-26(16-20)38-28(30-24)32-40(35,36)22-11-5-18(2)6-12-22/h3-16H,1-2H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.638 g/mol  logS: -10.5463  SlogP: 5.85444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658482  Sterimol/B1: 2.31279  Sterimol/B2: 2.69621  Sterimol/B3: 6.15636
  Sterimol/B4: 8.0563  Sterimol/L: 20.9721 
 
 Surface and Volume Properties
  Accessible surface: 833.411  Positive charged surface: 416.725  Negative charged surface: 405.641  Volume: 486.875
  Hydrophobic surface: 588.274  Hydrophilic surface: 245.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.