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PUBCHEM-ZINC01116425

 MMsINC code: MMs02773050
Type: Neutral
Formula: C24H22N2O5S2
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc
1
InChI:   InChI=1/C24H22N2O5S2/c1-2-31-22-12-8-20(9-13-22)25-32(27,28)23-15-10-21(11-16-23)26-33(29,30)24-14-7-18-5-3-4-6-19(18)17-24/h3-17,25-26H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.581 g/mol  logS: -6.96403  SlogP: 4.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114042  Sterimol/B1: 2.36182  Sterimol/B2: 4.99233  Sterimol/B3: 5.37002
  Sterimol/B4: 8.86148  Sterimol/L: 18.9571 
 
 Surface and Volume Properties
  Accessible surface: 735.224  Positive charged surface: 394.825  Negative charged surface: 330.389  Volume: 425.125
  Hydrophobic surface: 540.818  Hydrophilic surface: 194.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.