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NCID-ZINC01693110

 MMsINC code: MMs02324706
Type: Neutral
Formula: C8H7Cl3S
SMILES:   ClC(Cl)(Cl)Sc1ccccc1C
InChI:   InChI=1/C8H7Cl3S/c1-6-4-2-3-5-7(6)12-8(9,10)11/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.569 g/mol  logS: -5.03047  SlogP: 4.83472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664942  Sterimol/B1: 2.03319  Sterimol/B2: 3.51055  Sterimol/B3: 3.52201
  Sterimol/B4: 6.71627  Sterimol/L: 11.1554 
 
 Surface and Volume Properties
  Accessible surface: 387.839  Positive charged surface: 114.854  Negative charged surface: 272.985  Volume: 191.125
  Hydrophobic surface: 198.955  Hydrophilic surface: 188.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.