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IFLAB-ZINC01281245

 MMsINC code: MMs01984074
Type: Neutral
Formula: C10H7Cl2N3OS
SMILES:   Clc1cc(ccc1Cl)CSC1=NC(=O)C=NN1
InChI:   InChI=1/C10H7Cl2N3OS/c11-7-2-1-6(3-8(7)12)5-17-10-14-9(16)4-13-15-10/h1-4H,5H2,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=48.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.158 g/mol  logS: -4.91759  SlogP: 2.9646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733514  Sterimol/B1: 2.43921  Sterimol/B2: 3.89685  Sterimol/B3: 3.93699
  Sterimol/B4: 5.92098  Sterimol/L: 15.6574 
 
 Surface and Volume Properties
  Accessible surface: 467.887  Positive charged surface: 196.198  Negative charged surface: 271.689  Volume: 228.5
  Hydrophobic surface: 277.308  Hydrophilic surface: 190.579
 
 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.