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PUBCHEM-ZINC00133569

 MMsINC code: MMs02634803
Type: Neutral
Formula: C13H9Cl2NOS2
SMILES:   Clc1cc(ccc1Cl)C(=O)C(C#N)=C1SCCCS1
InChI:   InChI=1/C13H9Cl2NOS2/c14-10-3-2-8(6-11(10)15)12(17)9(7-16)13-18-4-1-5-19-13/h2-3,6H,1,4-5H2

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Potential Energy
Epot(MMFF94)=75.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.259 g/mol  logS: -6.50703  SlogP: 4.78138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0351564  Sterimol/B1: 2.97795  Sterimol/B2: 3.55508  Sterimol/B3: 3.80844
  Sterimol/B4: 5.50924  Sterimol/L: 15.5083 
 
 Surface and Volume Properties
  Accessible surface: 498.144  Positive charged surface: 208.081  Negative charged surface: 290.063  Volume: 267
  Hydrophobic surface: 356.173  Hydrophilic surface: 141.971
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.