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AURORAFEINCHEMIE-ZINC06667041

 MMsINC code: MMs00479494
Type: Neutral
Formula: C13H13ClN2O3S2
SMILES:   ClC=1N(CC)/C(/SC=1C=O)=N\S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H13ClN2O3S2/c1-3-16-12(14)11(8-17)20-13(16)15-21(18,19)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3/b15-13+

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Potential Energy
Epot(MMFF94)=102.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.843 g/mol  logS: -4.69165  SlogP: 2.82412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502291  Sterimol/B1: 2.36095  Sterimol/B2: 2.97477  Sterimol/B3: 3.95824
  Sterimol/B4: 7.2922  Sterimol/L: 16.1891 
 
 Surface and Volume Properties
  Accessible surface: 520.785  Positive charged surface: 242.741  Negative charged surface: 278.044  Volume: 282.25
  Hydrophobic surface: 337.245  Hydrophilic surface: 183.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.