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ENAMINE-ZINC00136590

 MMsINC code: MMs01225129
Type: Tautomer
Formula: C9H8N2S
SMILES:   Sc1nc(nc2c1cccc2)C
InChI:   InChI=1/C9H8N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -3.45595  SlogP: 2.22692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254377  Sterimol/B1: 2.30583  Sterimol/B2: 2.54623  Sterimol/B3: 3.68247
  Sterimol/B4: 6.03777  Sterimol/L: 10.9453 
 
 Surface and Volume Properties
  Accessible surface: 362.085  Positive charged surface: 189.768  Negative charged surface: 167.006  Volume: 166.25
  Hydrophobic surface: 266.571  Hydrophilic surface: 95.514
 
 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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Parent related molecule:


MMs01225128
ENAMINE-ZINC00136590