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COMGENEX-ZINC06802286

 MMsINC code: MMs01211725
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(NCC1N(CCc2c1cc(OC)c(OC)c2)CC=C)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-5-11-24-12-10-17-13-21(27-3)22(28-4)14-19(17)20(24)15-23-29(25,26)18-8-6-16(2)7-9-18/h5-9,13-14,20,23H,1,10-12,15H2,2-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.14343  SlogP: 3.17139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915494  Sterimol/B1: 3.49626  Sterimol/B2: 4.89967  Sterimol/B3: 5.54758
  Sterimol/B4: 6.96079  Sterimol/L: 18.1608 
 
 Surface and Volume Properties
  Accessible surface: 662.788  Positive charged surface: 459.526  Negative charged surface: 203.262  Volume: 396.75
  Hydrophobic surface: 538.977  Hydrophilic surface: 123.811
 
 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


MMs01211726
COMGENEX-ZINC06802286