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ENAMINE-ZINC03478695

 MMsINC code: MMs01464876
Type: Neutral
Formula: C22H26N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(OC(C(=O)Nc1ccccc1C)C)=O
InChI:   InChI=1/C22H26N2O6S/c1-15-8-4-5-9-18(15)23-21(25)16(2)30-22(26)17-10-11-19(29-3)20(14-17)31(27,28)24-12-6-7-13-24/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.524 g/mol  logS: -4.76704  SlogP: 2.97212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817199  Sterimol/B1: 3.8249  Sterimol/B2: 4.24422  Sterimol/B3: 5.96668
  Sterimol/B4: 6.53814  Sterimol/L: 20.2237 
 
 Surface and Volume Properties
  Accessible surface: 724.806  Positive charged surface: 463.653  Negative charged surface: 261.152  Volume: 405.5
  Hydrophobic surface: 586.104  Hydrophilic surface: 138.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.