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PUBCHEM-ZINC04527244

 MMsINC code: MMs03128391
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S1CC(N(C(=O)c2cc(OC)cc(OC)c2)C1c1ccccc1)C(=O)NC1CC1
InChI:   InChI=1/C22H24N2O4S/c1-27-17-10-15(11-18(12-17)28-2)21(26)24-19(20(25)23-16-8-9-16)13-29-22(24)14-6-4-3-5-7-14/h3-7,10-12,16,19,22H,8-9,13H2,1-2H3,(H,23,25)/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.04008  SlogP: 3.3343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157292  Sterimol/B1: 2.46924  Sterimol/B2: 4.72443  Sterimol/B3: 5.39597
  Sterimol/B4: 8.31469  Sterimol/L: 15.7634 
 
 Surface and Volume Properties
  Accessible surface: 642.283  Positive charged surface: 456.064  Negative charged surface: 186.219  Volume: 385
  Hydrophobic surface: 499.558  Hydrophilic surface: 142.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.