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ASINEX-ZINC04892428

 MMsINC code: MMs00396372
Type: Neutral
Formula: C15H9ClN2O3S2
SMILES:   Clc1ccc(\N=C\2/S\C(=C/c3sccc3)\C(=O)N/2)cc1C(O)=O
InChI:   InChI=1/C15H9ClN2O3S2/c16-11-4-3-8(6-10(11)14(20)21)17-15-18-13(19)12(23-15)7-9-2-1-5-22-9/h1-7H,(H,20,21)(H,17,18,19)/b12-7-

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Potential Energy
Epot(MMFF94)=66.3255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.833 g/mol  logS: -5.51965  SlogP: 3.9913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222573  Sterimol/B1: 2.94723  Sterimol/B2: 2.96895  Sterimol/B3: 3.53093
  Sterimol/B4: 5.23373  Sterimol/L: 17.9166 
 
 Surface and Volume Properties
  Accessible surface: 551.545  Positive charged surface: 228.348  Negative charged surface: 323.197  Volume: 291.5
  Hydrophobic surface: 355.846  Hydrophilic surface: 195.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00396373
ASINEX-ZINC04892428