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APOLLO-ZINC03132538

 MMsINC code: MMs00055939
Type: Neutral
Formula: C6H4N2S
SMILES:   S=C=Nc1cccnc1
InChI:   InChI=1/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.178 g/mol  logS: -1.31033  SlogP: 1.8159  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.97071e-07  Sterimol/B1: 2.33102  Sterimol/B2: 2.33498  Sterimol/B3: 3.27498
  Sterimol/B4: 3.91632  Sterimol/L: 10.7177 
 
 Surface and Volume Properties
  Accessible surface: 300.161  Positive charged surface: 157.251  Negative charged surface: 142.91  Volume: 124.25
  Hydrophobic surface: 168.776  Hydrophilic surface: 131.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.