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ASINEX-ZINC01364271

 MMsINC code: MMs00247952
Type: Neutral
Formula: C18H18ClN3O3S2
SMILES:   Clc1cccc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2sccc2)c1C
InChI:   InChI=1/C18H18ClN3O3S2/c1-12-14(19)6-2-8-16(12)27(23,24)22-9-3-5-13(11-22)18-20-17(21-25-18)15-7-4-10-26-15/h2,4,6-8,10,13H,3,5,9,11H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=86.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.945 g/mol  logS: -5.87091  SlogP: 4.32822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619805  Sterimol/B1: 3.68341  Sterimol/B2: 4.45482  Sterimol/B3: 4.53766
  Sterimol/B4: 6.79833  Sterimol/L: 18.7781 
 
 Surface and Volume Properties
  Accessible surface: 629.913  Positive charged surface: 286.461  Negative charged surface: 343.451  Volume: 352.5
  Hydrophobic surface: 530.644  Hydrophilic surface: 99.269
 
 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.