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IFLAB-ZINC00111612

 MMsINC code: MMs01973826
Type: Neutral
Formula: C10H6Cl3N3OS
SMILES:   Clc1c(CSC2=NC(=O)C=NN2)c(Cl)ccc1Cl
InChI:   InChI=1/C10H6Cl3N3OS/c11-6-1-2-7(12)9(13)5(6)4-18-10-15-8(17)3-14-16-10/h1-3H,4H2,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=49.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.603 g/mol  logS: -5.65188  SlogP: 3.618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757605  Sterimol/B1: 3.52356  Sterimol/B2: 3.73862  Sterimol/B3: 4.09944
  Sterimol/B4: 5.96571  Sterimol/L: 14.4483 
 
 Surface and Volume Properties
  Accessible surface: 474.142  Positive charged surface: 177.181  Negative charged surface: 296.961  Volume: 241
  Hydrophobic surface: 293.822  Hydrophilic surface: 180.32
 
 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.