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CHEMBRIDGE-ZINC00296526

 MMsINC code: MMs00603073
Type: Neutral
Formula: C14H11N3OS
SMILES:   s1nc2c(n1)cccc2\N=C\c1cc(ccc1O)C
InChI:   InChI=1/C14H11N3OS/c1-9-5-6-13(18)10(7-9)8-15-11-3-2-4-12-14(11)17-19-16-12/h2-8,18H,1H3/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -3.93134  SlogP: 3.45592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492008  Sterimol/B1: 2.7026  Sterimol/B2: 3.29769  Sterimol/B3: 3.58082
  Sterimol/B4: 5.83026  Sterimol/L: 14.66 
 
 Surface and Volume Properties
  Accessible surface: 481.871  Positive charged surface: 306.993  Negative charged surface: 174.878  Volume: 245
  Hydrophobic surface: 317.176  Hydrophilic surface: 164.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.