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PUBCHEM-ZINC03098708

 MMsINC code: MMs02993323
Type: Neutral
Formula: C29H24N2O6S2
SMILES:   S(=O)(=O)(Nc1cc(NS(=O)(=O)c2ccccc2)cc(-c2c3c(ccc2OC)cccc3)c1
O)c1ccccc1
InChI:   InChI=1/C29H24N2O6S2/c1-37-27-17-16-20-10-8-9-15-24(20)28(27)25-18-21(30-38(33,34)22-11-4-2-5-12-22)19-26(29(25)32)31-39(35,36)23-13-6-3-7-14-23/h2-19,30-32H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.651 g/mol  logS: -8.70125  SlogP: 5.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235947  Sterimol/B1: 2.88664  Sterimol/B2: 6.27765  Sterimol/B3: 6.57238
  Sterimol/B4: 7.87033  Sterimol/L: 16.1267 
 
 Surface and Volume Properties
  Accessible surface: 749.673  Positive charged surface: 398.36  Negative charged surface: 342.696  Volume: 491
  Hydrophobic surface: 563.753  Hydrophilic surface: 185.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.