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PUBCHEM-ZINC00286821

 MMsINC code: MMs02650524
Type: Tautomer
Formula: C8H6Cl3NOS
SMILES:   ClC(Cl)(Cl)/C(/N)=C\C(=O)c1sccc1
InChI:   InChI=1/C8H6Cl3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-4H,12H2/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.567 g/mol  logS: -4.16695  SlogP: 3.5635  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026508  Sterimol/B1: 3.50383  Sterimol/B2: 3.5199  Sterimol/B3: 3.62481
  Sterimol/B4: 4.1276  Sterimol/L: 12.6535 
 
 Surface and Volume Properties
  Accessible surface: 405.1  Positive charged surface: 114.412  Negative charged surface: 290.688  Volume: 202
  Hydrophobic surface: 192.482  Hydrophilic surface: 212.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02650523
PUBCHEM-ZINC00286821