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APOLLO-ZINC04280747

 MMsINC code: MMs00058074
Type: Neutral
Formula: C8H9ClN2O3S
SMILES:   ClC/C(=N/OS(=O)(=O)c1ccccc1)/N
InChI:   InChI=1/C8H9ClN2O3S/c9-6-8(10)11-14-15(12,13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)

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Potential Energy
Epot(MMFF94)=74.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.69 g/mol  logS: -2.90888  SlogP: 0.9029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144103  Sterimol/B1: 2.37761  Sterimol/B2: 3.5551  Sterimol/B3: 5.09237
  Sterimol/B4: 5.51956  Sterimol/L: 11.7144 
 
 Surface and Volume Properties
  Accessible surface: 423.896  Positive charged surface: 199.471  Negative charged surface: 224.424  Volume: 197.25
  Hydrophobic surface: 226.916  Hydrophilic surface: 196.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.