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PUBCHEM-ZINC05932919

 MMsINC code: MMs03450861
Type: Neutral
Formula: C13H8Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1S(=O)c1cccc(N)c1C#N
InChI:   InChI=1/C13H8Cl2N2OS/c14-8-4-5-10(15)13(6-8)19(18)12-3-1-2-11(17)9(12)7-16/h1-6H,17H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=79.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.192 g/mol  logS: -5.0393  SlogP: 3.61398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141588  Sterimol/B1: 3.00611  Sterimol/B2: 3.03417  Sterimol/B3: 4.45913
  Sterimol/B4: 6.80013  Sterimol/L: 11.6807 
 
 Surface and Volume Properties
  Accessible surface: 466.259  Positive charged surface: 195.785  Negative charged surface: 270.474  Volume: 252.5
  Hydrophobic surface: 328.403  Hydrophilic surface: 137.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.