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ASINEX-ZINC04944031

 MMsINC code: MMs00408607
Type: Neutral
Formula: C18H27ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NC(COC)C)ccc1OCC
InChI:   InChI=1/C18H27ClN2O5S/c1-4-26-17-8-7-15(10-16(17)19)27(23,24)21-9-5-6-14(11-21)18(22)20-13(2)12-25-3/h7-8,10,13-14H,4-6,9,11-12H2,1-3H3,(H,20,22)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.942 g/mol  logS: -3.3616  SlogP: 2.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432703  Sterimol/B1: 2.51873  Sterimol/B2: 2.78942  Sterimol/B3: 5.08282
  Sterimol/B4: 7.30031  Sterimol/L: 20.8609 
 
 Surface and Volume Properties
  Accessible surface: 701.659  Positive charged surface: 467.672  Negative charged surface: 233.987  Volume: 377.875
  Hydrophobic surface: 569.233  Hydrophilic surface: 132.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.