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KEYORGANICS-ZINC00168597

 MMsINC code: MMs02092998
Type: Neutral
Formula: C8H4Cl2N2S
SMILES:   Clc1snnc1-c1ccc(Cl)cc1
InChI:   InChI=1/C8H4Cl2N2S/c9-6-3-1-5(2-4-6)7-8(10)13-12-11-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.106 g/mol  logS: -4.25417  SlogP: 3.5119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288753  Sterimol/B1: 2.43896  Sterimol/B2: 2.64623  Sterimol/B3: 2.95437
  Sterimol/B4: 5.60212  Sterimol/L: 12.6173 
 
 Surface and Volume Properties
  Accessible surface: 376.061  Positive charged surface: 141.714  Negative charged surface: 234.347  Volume: 176.875
  Hydrophobic surface: 330.142  Hydrophilic surface: 45.919
 
 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.