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PUBCHEM-ZINC00440664

 MMsINC code: MMs02683699
Type: Neutral
Formula: C9H8N2S
SMILES:   s1c(cnc1N)-c1ccccc1
InChI:   InChI=1/C9H8N2S/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -2.97231  SlogP: 2.3923  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.43435e-07  Sterimol/B1: 2.18035  Sterimol/B2: 2.18965  Sterimol/B3: 3.59824
  Sterimol/B4: 3.96454  Sterimol/L: 12.5743 
 
 Surface and Volume Properties
  Accessible surface: 360.584  Positive charged surface: 200.795  Negative charged surface: 159.788  Volume: 166
  Hydrophobic surface: 263.697  Hydrophilic surface: 96.887
 
 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.