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MAYBRIDGE-ZINC02148797

 MMsINC code: MMs02158649
Type: Neutral
Formula: C13H14Cl2OS3
SMILES:   Clc1cc(ccc1Cl)C(=O)CSC(SC(C)(C)C)=S
InChI:   InChI=1/C13H14Cl2OS3/c1-13(2,3)19-12(17)18-7-11(16)8-4-5-9(14)10(15)6-8/h4-6H,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=147.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.358 g/mol  logS: -7.82031  SlogP: 5.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349373  Sterimol/B1: 2.36099  Sterimol/B2: 4.54995  Sterimol/B3: 4.83313
  Sterimol/B4: 5.12686  Sterimol/L: 17.3174 
 
 Surface and Volume Properties
  Accessible surface: 547.724  Positive charged surface: 210.506  Negative charged surface: 337.218  Volume: 297.875
  Hydrophobic surface: 363.982  Hydrophilic surface: 183.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.