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PUBCHEM-ZINC00122585

 MMsINC code: MMs02633964
Type: Neutral
Formula: C14H11N3OS
SMILES:   s1cc(nc1-c1ccccc1)-c1n(ncc1)C(=O)C
InChI:   InChI=1/C14H11N3OS/c1-10(18)17-13(7-8-15-17)12-9-19-14(16-12)11-5-3-2-4-6-11/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -4.02887  SlogP: 3.3337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00592752  Sterimol/B1: 2.20011  Sterimol/B2: 2.39796  Sterimol/B3: 2.40097
  Sterimol/B4: 8.02852  Sterimol/L: 14.5375 
 
 Surface and Volume Properties
  Accessible surface: 474.513  Positive charged surface: 256.45  Negative charged surface: 218.063  Volume: 246.25
  Hydrophobic surface: 425.387  Hydrophilic surface: 49.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.