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PUBCHEM-ZINC01065504

 MMsINC code: MMs02763244
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(=O)(=O)(NC(C(=O)Nc1ccc(OCc2ccccc2)cc1)C)c1ccccc1
InChI:   InChI=1/C22H22N2O4S/c1-17(24-29(26,27)21-10-6-3-7-11-21)22(25)23-19-12-14-20(15-13-19)28-16-18-8-4-2-5-9-18/h2-15,17,24H,16H2,1H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -5.36478  SlogP: 3.8375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298918  Sterimol/B1: 2.45749  Sterimol/B2: 3.2436  Sterimol/B3: 5.11872
  Sterimol/B4: 5.58598  Sterimol/L: 22.7341 
 
 Surface and Volume Properties
  Accessible surface: 697.953  Positive charged surface: 373.834  Negative charged surface: 324.119  Volume: 381.125
  Hydrophobic surface: 560.15  Hydrophilic surface: 137.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.