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IBS-ZINC00500585

 MMsINC code: MMs01741007
Type: Tautomer
Formula: C9H8N2S
SMILES:   S1CCn2c3c(nc12)cccc3
InChI:   InChI=1/C9H8N2S/c1-2-4-8-7(3-1)10-9-11(8)5-6-12-9/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -3.47057  SlogP: 2.4084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241597  Sterimol/B1: 2.3793  Sterimol/B2: 2.3818  Sterimol/B3: 3.8166
  Sterimol/B4: 3.91058  Sterimol/L: 11.2639 
 
 Surface and Volume Properties
  Accessible surface: 353.471  Positive charged surface: 199.583  Negative charged surface: 153.887  Volume: 165.75
  Hydrophobic surface: 259.625  Hydrophilic surface: 93.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01741006
IBS-ZINC00500585