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ASINEX-ZINC04906552

 MMsINC code: MMs00401669
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(CC(=O)Nc1cccc(C)c1C)CC(=O)NCC1OCCc2c1cccc2
InChI:   InChI=1/C22H26N2O4S/c1-15-6-5-9-19(16(15)2)24-22(26)14-29(27)13-21(25)23-12-20-18-8-4-3-7-17(18)10-11-28-20/h3-9,20H,10-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.451 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: 0.0111946  Sterimol/B1: 2.73109  Sterimol/B2: 3.60068  Sterimol/B3: 4.43797
  Sterimol/B4: 5.45663  Sterimol/L: 23.1277 
 
 Surface and Volume Properties
  Accessible surface: 720.804  Positive charged surface: 473.36  Negative charged surface: 247.444  Volume: 392.5
  Hydrophobic surface: 608.786  Hydrophilic surface: 112.018
 
 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.