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IFLAB-ZINC01281260

 MMsINC code: MMs01984078
Type: Neutral
Formula: C11H9Cl2N3OS
SMILES:   Clc1cc(ccc1Cl)CSC1=NC(=O)C(=NN1)C
InChI:   InChI=1/C11H9Cl2N3OS/c1-6-10(17)14-11(16-15-6)18-5-7-2-3-8(12)9(13)4-7/h2-4H,5H2,1H3,(H,14,16,17)

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Potential Energy
Epot(MMFF94)=53.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.185 g/mol  logS: -5.22375  SlogP: 3.3547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056429  Sterimol/B1: 3.54392  Sterimol/B2: 3.71385  Sterimol/B3: 4.25733
  Sterimol/B4: 4.64741  Sterimol/L: 16.7129 
 
 Surface and Volume Properties
  Accessible surface: 495.299  Positive charged surface: 212.66  Negative charged surface: 282.639  Volume: 246.25
  Hydrophobic surface: 337.474  Hydrophilic surface: 157.825
 
 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.