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PUBCHEM-ZINC00334263

 MMsINC code: MMs02657301
Type: Neutral
Formula: C8H6N2S
SMILES:   s1cccc1-c1cncnc1
InChI:   InChI=1/C8H6N2S/c1-2-8(11-3-1)7-4-9-6-10-5-7/h1-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.216 g/mol  logS: -2.33667  SlogP: 2.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.20793e-06  Sterimol/B1: 2.18316  Sterimol/B2: 2.18684  Sterimol/B3: 3.00557
  Sterimol/B4: 4.39987  Sterimol/L: 11.6243 
 
 Surface and Volume Properties
  Accessible surface: 329.059  Positive charged surface: 189.045  Negative charged surface: 140.014  Volume: 151.25
  Hydrophobic surface: 262.973  Hydrophilic surface: 66.086
 
 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.