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PUBCHEM-ZINC06520202

 MMsINC code: MMs03778710
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(C=1N(COCCOCc2ccccc2)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C21H22N2O4S/c1-16-19(24)22-21(25)23(20(16)28-18-10-6-3-7-11-18)15-27-13-12-26-14-17-8-4-2-5-9-17/h2-11H,12-15H2,1H3,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.25319  SlogP: 4.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111378  Sterimol/B1: 2.3611  Sterimol/B2: 3.29991  Sterimol/B3: 6.25056
  Sterimol/B4: 7.57668  Sterimol/L: 17.5104 
 
 Surface and Volume Properties
  Accessible surface: 673.007  Positive charged surface: 402.067  Negative charged surface: 270.94  Volume: 371.375
  Hydrophobic surface: 528.985  Hydrophilic surface: 144.022
 
 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.