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PUBCHEM-ZINC02019375

 MMsINC code: MMs02854998
Type: Neutral
Formula: C7H4Cl2N2S
SMILES:   Clc1cc(SC#N)cc(Cl)c1N
InChI:   InChI=1/C7H4Cl2N2S/c8-5-1-4(12-3-10)2-6(9)7(5)11/h1-2H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.095 g/mol  logS: -4.02907  SlogP: 3.14878  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68522e-07  Sterimol/B1: 2.18489  Sterimol/B2: 2.18511  Sterimol/B3: 2.63684
  Sterimol/B4: 6.50193  Sterimol/L: 11.064 
 
 Surface and Volume Properties
  Accessible surface: 362.021  Positive charged surface: 110.667  Negative charged surface: 251.354  Volume: 170.875
  Hydrophobic surface: 240.839  Hydrophilic surface: 121.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.