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ASINEX-ZINC04892428

 MMsINC code: MMs00396373
Type: Ionized
Formula: C15H8ClN2O3S2-
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)/p-1/b12-7-

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Potential Energy
Epot(MMFF94)=22.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.825 g/mol  logS: -5.7801  SlogP: 2.6566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480454  Sterimol/B1: 2.6401  Sterimol/B2: 3.43357  Sterimol/B3: 4.73998
  Sterimol/B4: 5.52442  Sterimol/L: 17.9635 
 
 Surface and Volume Properties
  Accessible surface: 557.766  Positive charged surface: 189.418  Negative charged surface: 368.348  Volume: 292.625
  Hydrophobic surface: 362.065  Hydrophilic surface: 195.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00396372
ASINEX-ZINC04892428