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PUBCHEM-ZINC06019861

 MMsINC code: MMs03495054
Type: Neutral
Formula: C7H5Cl3S
SMILES:   Clc1c(Cl)c(Cl)ccc1SC
InChI:   InChI=1/C7H5Cl3S/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.542 g/mol  logS: -4.60915  SlogP: 4.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184045  Sterimol/B1: 2.37462  Sterimol/B2: 2.37537  Sterimol/B3: 4.05202
  Sterimol/B4: 5.06107  Sterimol/L: 11.2671 
 
 Surface and Volume Properties
  Accessible surface: 366.285  Positive charged surface: 105.844  Negative charged surface: 260.441  Volume: 175
  Hydrophobic surface: 331.114  Hydrophilic surface: 35.171
 
 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.