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ASINEX-ZINC01363212

 MMsINC code: MMs00247478
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccccc1S(=O)(=O)N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C20H20ClN3O3S/c1-14-8-10-15(11-9-14)19-22-20(27-23-19)16-5-4-12-24(13-16)28(25,26)18-7-3-2-6-17(18)21/h2-3,6-11,16H,4-5,12-13H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -6.56181  SlogP: 4.26672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705999  Sterimol/B1: 3.53842  Sterimol/B2: 4.85625  Sterimol/B3: 4.88614
  Sterimol/B4: 6.03244  Sterimol/L: 17.4249 
 
 Surface and Volume Properties
  Accessible surface: 641.509  Positive charged surface: 344.292  Negative charged surface: 297.217  Volume: 365.75
  Hydrophobic surface: 541.026  Hydrophilic surface: 100.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.