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ASINEX-ZINC01364231

 MMsINC code: MMs00247923
Type: Neutral
Formula: C17H16ClN3O3S2
SMILES:   Clc1ccccc1S(=O)(=O)N1CC(CCC1)c1onc(n1)-c1sccc1
InChI:   InChI=1/C17H16ClN3O3S2/c18-13-6-1-2-8-15(13)26(22,23)21-9-3-5-12(11-21)17-19-16(20-24-17)14-7-4-10-25-14/h1-2,4,6-8,10,12H,3,5,9,11H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.918 g/mol  logS: -5.71044  SlogP: 4.0198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101349  Sterimol/B1: 2.42363  Sterimol/B2: 4.25055  Sterimol/B3: 4.27448
  Sterimol/B4: 8.33541  Sterimol/L: 16.0409 
 
 Surface and Volume Properties
  Accessible surface: 595.119  Positive charged surface: 281.206  Negative charged surface: 313.914  Volume: 339.25
  Hydrophobic surface: 493.266  Hydrophilic surface: 101.853
 
 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.