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PUBCHEM-ZINC02140812

 MMsINC code: MMs02875951
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)CCC(=O)NCCCOC(C)C
InChI:   InChI=1/C22H30N2O4S/c1-17(2)28-16-4-15-23-22(25)14-9-19-7-12-21(13-8-19)29(26,27)24-20-10-5-18(3)6-11-20/h5-8,10-13,17,24H,4,9,14-16H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -4.60899  SlogP: 3.65969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282988  Sterimol/B1: 1.99407  Sterimol/B2: 3.54425  Sterimol/B3: 4.30389
  Sterimol/B4: 9.28039  Sterimol/L: 23.3778 
 
 Surface and Volume Properties
  Accessible surface: 768.747  Positive charged surface: 502.162  Negative charged surface: 266.585  Volume: 409.125
  Hydrophobic surface: 588.336  Hydrophilic surface: 180.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.