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NCID-ZINC01613377

 MMsINC code: MMs02263525
Type: Neutral
Formula: C6H4N2S4
SMILES:   s1ccnc1SSc1sccn1
InChI:   InChI=1/C6H4N2S4/c1-3-9-5(7-1)11-12-6-8-2-4-10-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.376 g/mol  logS: -4.27668  SlogP: 3.399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683967  Sterimol/B1: 2.89478  Sterimol/B2: 3.0135  Sterimol/B3: 4.1948
  Sterimol/B4: 5.23744  Sterimol/L: 11.8979 
 
 Surface and Volume Properties
  Accessible surface: 386.254  Positive charged surface: 149.198  Negative charged surface: 237.056  Volume: 178.625
  Hydrophobic surface: 356.441  Hydrophilic surface: 29.813
 
 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.