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PUBCHEM-ZINC05998535

 MMsINC code: MMs03482555
Type: Neutral
Formula: C13H10Cl3O2PS
SMILES:   Clc1c(Cl)c(Cl)ccc1OP(=S)(OC)c1ccccc1
InChI:   InChI=1/C13H10Cl3O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-11-8-7-10(14)12(15)13(11)16/h2-8H,1H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.62 g/mol  logS: -6.59347  SlogP: 5.307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955821  Sterimol/B1: 2.44791  Sterimol/B2: 3.33408  Sterimol/B3: 4.14159
  Sterimol/B4: 8.05491  Sterimol/L: 15.2252 
 
 Surface and Volume Properties
  Accessible surface: 528.386  Positive charged surface: 214.911  Negative charged surface: 313.475  Volume: 289.5
  Hydrophobic surface: 481.708  Hydrophilic surface: 46.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.