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PUBCHEM-ZINC05933792

 MMsINC code: MMs03451677
Type: Neutral
Formula: C6H3NS3
SMILES:   S1Sc2ncccc2C1=S
InChI:   InChI=1/C6H3NS3/c8-6-4-2-1-3-7-5(4)9-10-6/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.295 g/mol  logS: -4.32619  SlogP: 2.511  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.22496e-07  Sterimol/B1: 2.33174  Sterimol/B2: 2.33426  Sterimol/B3: 3.70214
  Sterimol/B4: 5.22223  Sterimol/L: 9.8167 
 
 Surface and Volume Properties
  Accessible surface: 319.623  Positive charged surface: 106.299  Negative charged surface: 213.324  Volume: 146.25
  Hydrophobic surface: 221.451  Hydrophilic surface: 98.172
 
 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.