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IBS-ZINC06670008

 MMsINC code: MMs01965386
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCCc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H28N2O4S/c1-28-20-9-11-21(12-10-20)29(26,27)24-16-13-19(14-17-24)22(25)23-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-17H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -3.86139  SlogP: 2.84487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765257  Sterimol/B1: 2.56716  Sterimol/B2: 3.10401  Sterimol/B3: 5.31374
  Sterimol/B4: 9.3447  Sterimol/L: 19.6341 
 
 Surface and Volume Properties
  Accessible surface: 711.215  Positive charged surface: 472.445  Negative charged surface: 238.77  Volume: 398.875
  Hydrophobic surface: 605.231  Hydrophilic surface: 105.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.