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CHEMBRIDGE-ZINC03163206

 MMsINC code: MMs00752648
Type: Neutral
Formula: C6H5NS3
SMILES:   S1c2sccc2CNC1=S
InChI:   InChI=1/C6H5NS3/c8-6-7-3-4-1-2-9-5(4)10-6/h1-2H,3H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.53307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.311 g/mol  logS: -3.36147  SlogP: 2.4947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373388  Sterimol/B1: 2.68752  Sterimol/B2: 2.80504  Sterimol/B3: 2.88471
  Sterimol/B4: 4.77903  Sterimol/L: 11.5006 
 
 Surface and Volume Properties
  Accessible surface: 337.188  Positive charged surface: 123.088  Negative charged surface: 214.1  Volume: 151
  Hydrophobic surface: 225.124  Hydrophilic surface: 112.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.