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PUBCHEM-ZINC02555821

 MMsINC code: MMs02900428
Type: Neutral
Formula: C6H6N2S2
SMILES:   SC(=S)Nc1ccncc1
InChI:   InChI=1/C6H6N2S2/c9-6(10)8-5-1-3-7-4-2-5/h1-4H,(H2,7,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.26 g/mol  logS: -2.60821  SlogP: 1.7082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441128  Sterimol/B1: 2.5304  Sterimol/B2: 2.53665  Sterimol/B3: 3.19752
  Sterimol/B4: 5.16015  Sterimol/L: 10.7202 
 
 Surface and Volume Properties
  Accessible surface: 334.367  Positive charged surface: 180.631  Negative charged surface: 153.736  Volume: 147.125
  Hydrophobic surface: 179.035  Hydrophilic surface: 155.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.