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ENAMINE-ZINC04206910

 MMsINC code: MMs01534556
Type: Tautomer
Formula: C9H10N2S
SMILES:   s1c2c(nc1CCN)cccc2
InChI:   InChI=1/C9H10N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -1.6282  SlogP: 1.79747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450825  Sterimol/B1: 2.47686  Sterimol/B2: 3.01472  Sterimol/B3: 3.05929
  Sterimol/B4: 4.78551  Sterimol/L: 12.8149 
 
 Surface and Volume Properties
  Accessible surface: 381.259  Positive charged surface: 238.566  Negative charged surface: 142.693  Volume: 171
  Hydrophobic surface: 295.772  Hydrophilic surface: 85.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01534555
ENAMINE-ZINC04206910