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ENAMINE-ZINC05938367

 MMsINC code: MMs01647410
Type: Tautomer
Formula: C16H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)CC(=O)N2CCCC2)cc1
InChI:   InChI=1/C16H22ClN3O3S/c17-14-3-5-15(6-4-14)24(22,23)20-11-9-18(10-12-20)13-16(21)19-7-1-2-8-19/h3-6H,1-2,7-13H2

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Potential Energy
Epot(MMFF94)=80.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.889 g/mol  logS: -2.69842  SlogP: 1.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048767  Sterimol/B1: 3.04924  Sterimol/B2: 3.72104  Sterimol/B3: 4.54963
  Sterimol/B4: 5.2839  Sterimol/L: 18.9346 
 
 Surface and Volume Properties
  Accessible surface: 603.437  Positive charged surface: 384.829  Negative charged surface: 218.607  Volume: 329.5
  Hydrophobic surface: 521.881  Hydrophilic surface: 81.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01647409
ENAMINE-ZINC05938367