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CHEMSTAR-ZINC03151757

 MMsINC code: MMs01084382
Type: Neutral
Formula: C12H4Cl6O3S
SMILES:   Clc1c(S(=O)c2c(O)c(Cl)cc(Cl)c2Cl)c(O)c(Cl)cc1Cl
InChI:   InChI=1/C12H4Cl6O3S/c13-3-1-5(15)9(19)11(7(3)17)22(21)12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H

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Potential Energy
Epot(MMFF94)=114.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.945 g/mol  logS: -7.18075  SlogP: 6.1849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158207  Sterimol/B1: 2.47415  Sterimol/B2: 4.71514  Sterimol/B3: 4.98364
  Sterimol/B4: 5.4884  Sterimol/L: 12.2879 
 
 Surface and Volume Properties
  Accessible surface: 517.696  Positive charged surface: 135.126  Negative charged surface: 382.57  Volume: 294.625
  Hydrophobic surface: 442.308  Hydrophilic surface: 75.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.