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ENAMINE-ZINC01472312

 MMsINC code: MMs01241711
Type: Neutral
Formula: C22H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C22H22N2O4S2/c25-22(17-12-14-24(15-13-17)30(26,27)21-7-4-16-29-21)23-18-8-10-20(11-9-18)28-19-5-2-1-3-6-19/h1-11,16-17H,12-15H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.56 g/mol  logS: -5.35145  SlogP: 4.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039547  Sterimol/B1: 2.604  Sterimol/B2: 4.02823  Sterimol/B3: 4.58852
  Sterimol/B4: 5.81866  Sterimol/L: 23.22 
 
 Surface and Volume Properties
  Accessible surface: 704.724  Positive charged surface: 380.907  Negative charged surface: 323.818  Volume: 393.5
  Hydrophobic surface: 617.362  Hydrophilic surface: 87.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.