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PUBCHEM-ZINC04059280

MMsINC code: MMs03088820

Type: Neutral
Formula: C22H22N2O4S
SMILES:   S1(=O)(=O)N(CC(O)Cn2c3CCCCc3c3c2cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C22H22N2O4S/c25-15(14-24-22(26)18-9-3-6-12-21(18)29(24,27)28)13-23-19-10-4-1-7-16(19)17-8-2-5-11-20(17)23/h1,3-4,6-7,9-10,12,15,25H,2,5,8,11,13-14H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -4.69099  SlogP: 2.99204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938905  Sterimol/B1: 2.55278  Sterimol/B2: 2.9564  Sterimol/B3: 5.1726
  Sterimol/B4: 8.96854  Sterimol/L: 16.5286 
 
 Surface and Volume Properties
  Accessible surface: 637.847  Positive charged surface: 368.771  Negative charged surface: 263.232  Volume: 369.125
  Hydrophobic surface: 524.695  Hydrophilic surface: 113.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.