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PUBCHEM-ZINC01151309

 MMsINC code: MMs02779941
Type: Neutral
Formula: C23H17N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2c3c(Oc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C23H17N3O4S2/c27-22(21-17-5-1-3-7-19(17)30-20-8-4-2-6-18(20)21)25-15-9-11-16(12-10-15)32(28,29)26-23-24-13-14-31-23/h1-14,21H,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.538 g/mol  logS: -6.74096  SlogP: 4.8202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176409  Sterimol/B1: 2.51097  Sterimol/B2: 4.05466  Sterimol/B3: 5.76379
  Sterimol/B4: 9.28159  Sterimol/L: 15.7719 
 
 Surface and Volume Properties
  Accessible surface: 683.921  Positive charged surface: 360.865  Negative charged surface: 323.056  Volume: 394.625
  Hydrophobic surface: 548.83  Hydrophilic surface: 135.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.