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ENAMINE-ZINC03175077

 MMsINC code: MMs01295504
Type: Neutral
Formula: C24H21N3O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Oc3ccc(cc3)C)cc2)cc1
InChI:   InChI=1/C24H21N3O5S2/c1-17-2-6-20(7-3-17)32-21-10-8-19(9-11-21)31-16-23(28)26-18-4-12-22(13-5-18)34(29,30)27-24-25-14-15-33-24/h2-15H,16H2,1H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.58 g/mol  logS: -6.82153  SlogP: 5.06212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322182  Sterimol/B1: 2.38039  Sterimol/B2: 4.39904  Sterimol/B3: 5.56268
  Sterimol/B4: 5.81202  Sterimol/L: 24.5198 
 
 Surface and Volume Properties
  Accessible surface: 771.901  Positive charged surface: 433.062  Negative charged surface: 338.839  Volume: 431.375
  Hydrophobic surface: 603.741  Hydrophilic surface: 168.16
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.