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ENAMINE-ZINC03368457

 MMsINC code: MMs01400153
Type: Neutral
Formula: C26H26N2O4S2
SMILES:   S(=O)(=O)(Nc1c2c(cccc2)c(NS(=O)(=O)c2ccc(cc2)CC)cc1)c1ccc(cc
1)CC
InChI:   InChI=1/C26H26N2O4S2/c1-3-19-9-13-21(14-10-19)33(29,30)27-25-17-18-26(24-8-6-5-7-23(24)25)28-34(31,32)22-15-11-20(4-2)12-16-22/h5-18,27-28H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.636 g/mol  logS: -8.56472  SlogP: 5.56614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137066  Sterimol/B1: 2.56925  Sterimol/B2: 4.78676  Sterimol/B3: 6.89351
  Sterimol/B4: 7.88634  Sterimol/L: 20.3109 
 
 Surface and Volume Properties
  Accessible surface: 754.536  Positive charged surface: 404.245  Negative charged surface: 342.906  Volume: 445.375
  Hydrophobic surface: 558.895  Hydrophilic surface: 195.641
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.