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ENAMINE-ZINC05127130

 MMsINC code: MMs01590520
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)NCc1occc1)c1cc2CCCCc2cc1
InChI:   InChI=1/C22H22N2O4S/c25-22(23-15-18-8-5-13-28-18)20-9-3-4-10-21(20)24-29(26,27)19-12-11-16-6-1-2-7-17(16)14-19/h3-5,8-14,24H,1-2,6-7,15H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -6.58856  SlogP: 4.15554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175494  Sterimol/B1: 2.54265  Sterimol/B2: 3.43638  Sterimol/B3: 7.35852
  Sterimol/B4: 7.86554  Sterimol/L: 17.1627 
 
 Surface and Volume Properties
  Accessible surface: 660.206  Positive charged surface: 375.865  Negative charged surface: 284.341  Volume: 374.625
  Hydrophobic surface: 540.576  Hydrophilic surface: 119.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.