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MDPI-ZINC00330093

 MMsINC code: MMs02175592
Type: Neutral
Formula: C8H5ClN2S
SMILES:   Clc1sc(nn1)-c1ccccc1
InChI:   InChI=1/C8H5ClN2S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.661 g/mol  logS: -4.74304  SlogP: 2.8585  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.08749e-07  Sterimol/B1: 2.17685  Sterimol/B2: 2.19315  Sterimol/B3: 3.60739
  Sterimol/B4: 3.76793  Sterimol/L: 12.9609 
 
 Surface and Volume Properties
  Accessible surface: 364.876  Positive charged surface: 119.826  Negative charged surface: 245.05  Volume: 166.625
  Hydrophobic surface: 303.802  Hydrophilic surface: 61.074
 
 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.