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ACROSORGANICS-ZINC01081154

 MMsINC code: MMs00008493
Type: Neutral
Formula: C8H8ClN3O4S
SMILES:   ClCC(=O)Nc1scc(n1)/C(=N/OC)/C(O)=O
InChI:   InChI=1/C8H8ClN3O4S/c1-16-12-6(7(14)15)4-3-17-8(10-4)11-5(13)2-9/h3H,2H2,1H3,(H,14,15)(H,10,11,13)/b12-6-

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Potential Energy
Epot(MMFF94)=71.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.688 g/mol  logS: -2.50484  SlogP: 0.7555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00853256  Sterimol/B1: 2.37539  Sterimol/B2: 2.37577  Sterimol/B3: 3.27557
  Sterimol/B4: 5.4393  Sterimol/L: 16.48 
 
 Surface and Volume Properties
  Accessible surface: 472.624  Positive charged surface: 278.231  Negative charged surface: 194.392  Volume: 215.625
  Hydrophobic surface: 230.97  Hydrophilic surface: 241.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00008494
ACROSORGANICS-ZINC01081154