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PUBCHEM-ZINC00658283

 MMsINC code: MMs02722078
Type: Neutral
Formula: C22H19N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2oc(cc2)Cc2ccc(cc2)C)cc1
InChI:   InChI=1/C22H19N3O4S2/c1-15-2-4-16(5-3-15)14-18-8-11-20(29-18)21(26)24-17-6-9-19(10-7-17)31(27,28)25-22-23-12-13-30-22/h2-13H,14H2,1H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.543 g/mol  logS: -6.66942  SlogP: 4.68839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594472  Sterimol/B1: 2.68879  Sterimol/B2: 2.87256  Sterimol/B3: 5.95131
  Sterimol/B4: 8.12486  Sterimol/L: 19.2546 
 
 Surface and Volume Properties
  Accessible surface: 724.655  Positive charged surface: 399.77  Negative charged surface: 324.885  Volume: 396.75
  Hydrophobic surface: 562.096  Hydrophilic surface: 162.559
 
 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.