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PUBCHEM-ZINC01156867

 MMsINC code: MMs02780533
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H28N2O5S/c1-16(17-7-5-4-6-8-17)23-22(25)18-11-13-24(14-12-18)30(26,27)19-9-10-20(28-2)21(15-19)29-3/h4-10,15-16,18H,11-14H2,1-3H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -3.97574  SlogP: 3.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156402  Sterimol/B1: 2.94459  Sterimol/B2: 4.23962  Sterimol/B3: 7.17402
  Sterimol/B4: 8.0299  Sterimol/L: 16.282 
 
 Surface and Volume Properties
  Accessible surface: 707.434  Positive charged surface: 480.488  Negative charged surface: 226.946  Volume: 405.875
  Hydrophobic surface: 585.811  Hydrophilic surface: 121.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.