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CHEMDIV-ZINC03017728

 MMsINC code: MMs00902469
Type: Neutral
Formula: C28H28N2O7S2
SMILES:   S(=O)(=O)(NCc1ccccc1OC)c1ccc(Oc2ccc(S(=O)(=O)NCc3ccccc3OC)cc
2)cc1
InChI:   InChI=1/C28H28N2O7S2/c1-35-27-9-5-3-7-21(27)19-29-38(31,32)25-15-11-23(12-16-25)37-24-13-17-26(18-14-24)39(33,34)30-20-22-8-4-6-10-28(22)36-2/h3-18,29-30H,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.671 g/mol  logS: -6.48011  SlogP: 4.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401173  Sterimol/B1: 2.03169  Sterimol/B2: 4.24384  Sterimol/B3: 5.27898
  Sterimol/B4: 8.67901  Sterimol/L: 24.6769 
 
 Surface and Volume Properties
  Accessible surface: 886.873  Positive charged surface: 526.7  Negative charged surface: 360.173  Volume: 504.5
  Hydrophobic surface: 716.958  Hydrophilic surface: 169.915
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.