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CHEMDIV-ZINC05058490

 MMsINC code: MMs00985685
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H30N2O4S/c1-14-9-7-11-19(16(14)3)23-21(25)13-29(26,27)12-20-17(4)28-22(24-20)18-10-6-5-8-15(18)2/h5-6,8,10,14,16,19H,7,9,11-13H2,1-4H3,(H,23,25)/t14-,16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -6.27073  SlogP: 4.08054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511641  Sterimol/B1: 2.27222  Sterimol/B2: 4.52007  Sterimol/B3: 5.83889
  Sterimol/B4: 6.2168  Sterimol/L: 21.3725 
 
 Surface and Volume Properties
  Accessible surface: 720.884  Positive charged surface: 463.335  Negative charged surface: 257.549  Volume: 401.75
  Hydrophobic surface: 586.839  Hydrophilic surface: 134.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.