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PUBCHEM-ZINC00008997

 MMsINC code: MMs02626374
Type: Neutral
Formula: C13H8Cl2N2O2S
SMILES:   Clc1cc(S(=O)(=O)c2cccc(N)c2C#N)cc(Cl)c1
InChI:   InChI=1/C13H8Cl2N2O2S/c14-8-4-9(15)6-10(5-8)20(18,19)13-3-1-2-12(17)11(13)7-16/h1-6H,17H2

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Potential Energy
Epot(MMFF94)=61.9359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.191 g/mol  logS: -4.88982  SlogP: 3.28008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156463  Sterimol/B1: 2.69063  Sterimol/B2: 3.73344  Sterimol/B3: 4.9603
  Sterimol/B4: 6.56316  Sterimol/L: 12.0448 
 
 Surface and Volume Properties
  Accessible surface: 480.547  Positive charged surface: 168.616  Negative charged surface: 311.931  Volume: 258.25
  Hydrophobic surface: 335.068  Hydrophilic surface: 145.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.