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ASINEX-ZINC04399866

 MMsINC code: MMs00332825
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(CC(=O)Nc1ccc(cc1C)C)CC(=O)NCC1OCCc2c1cccc2
InChI:   InChI=1/C22H26N2O4S/c1-15-7-8-19(16(2)11-15)24-22(26)14-29(27)13-21(25)23-12-20-18-6-4-3-5-17(18)9-10-28-20/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.74899  SlogP: 2.51631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139123  Sterimol/B1: 2.6742  Sterimol/B2: 3.45652  Sterimol/B3: 4.02153
  Sterimol/B4: 6.41056  Sterimol/L: 23.2808 
 
 Surface and Volume Properties
  Accessible surface: 736.639  Positive charged surface: 485.067  Negative charged surface: 251.572  Volume: 393.375
  Hydrophobic surface: 622.589  Hydrophilic surface: 114.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.