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NCID-ZINC01703385

 MMsINC code: MMs02332434
Type: Neutral
Formula: C8H7N2S2+
SMILES:   S1C=[N+](NC1=S)c1ccccc1
InChI:   InChI=1/C8H6N2S2/c11-8-9-10(6-12-8)7-4-2-1-3-5-7/h1-6H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.29 g/mol  logS: -3.60123  SlogP: 1.8952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526681  Sterimol/B1: 2.83344  Sterimol/B2: 3.03827  Sterimol/B3: 3.48541
  Sterimol/B4: 3.95038  Sterimol/L: 12.4837 
 
 Surface and Volume Properties
  Accessible surface: 377.573  Positive charged surface: 160.103  Negative charged surface: 217.469  Volume: 171.75
  Hydrophobic surface: 197.789  Hydrophilic surface: 179.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.