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MAYBRIDGE-ZINC00122573

 MMsINC code: MMs02135542
Type: Neutral
Formula: C12H9N3S
SMILES:   s1cc(nc1-c1ccccc1)-c1[nH]ncc1
InChI:   InChI=1/C12H9N3S/c1-2-4-9(5-3-1)12-14-11(8-16-12)10-6-7-13-15-10/h1-8H,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.291 g/mol  logS: -3.74019  SlogP: 3.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.01646e-07  Sterimol/B1: 2.18157  Sterimol/B2: 2.18843  Sterimol/B3: 3.41687
  Sterimol/B4: 5.45184  Sterimol/L: 14.1205 
 
 Surface and Volume Properties
  Accessible surface: 432.49  Positive charged surface: 220.055  Negative charged surface: 212.434  Volume: 212.875
  Hydrophobic surface: 357.783  Hydrophilic surface: 74.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.