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CHEMBLOCK-ZINC00720781

 MMsINC code: MMs00509039
Type: Neutral
Formula: C13H9Cl2F3N4OS
SMILES:   Clc1cc(Cl)cnc1NNC(=S)Nc1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C13H9Cl2F3N4OS/c14-7-5-10(15)11(19-6-7)21-22-12(24)20-8-1-3-9(4-2-8)23-13(16,17)18/h1-6H,(H,19,21)(H2,20,22,24)

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Potential Energy
Epot(MMFF94)=123.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.208 g/mol  logS: -5.69544  SlogP: 5.0204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164891  Sterimol/B1: 2.48457  Sterimol/B2: 3.15969  Sterimol/B3: 3.69967
  Sterimol/B4: 6.09651  Sterimol/L: 19.7254 
 
 Surface and Volume Properties
  Accessible surface: 581.508  Positive charged surface: 198.166  Negative charged surface: 383.342  Volume: 293.5
  Hydrophobic surface: 345.403  Hydrophilic surface: 236.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.