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CHEMBRIDGE-ZINC00472970

 MMsINC code: MMs00627788
Type: Neutral
Formula: C16H14N4O2S
SMILES:   Sc1nnc(n1\N=C/c1cccc(CC=C)c1O)-c1occc1
InChI:   InChI=1/C16H14N4O2S/c1-2-5-11-6-3-7-12(14(11)21)10-17-20-15(18-19-16(20)23)13-8-4-9-22-13/h2-4,6-10,21H,1,5H2,(H,19,23)/b17-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -6.55357  SlogP: 3.14307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122579  Sterimol/B1: 3.07358  Sterimol/B2: 3.15512  Sterimol/B3: 5.00766
  Sterimol/B4: 7.0288  Sterimol/L: 15.6375 
 
 Surface and Volume Properties
  Accessible surface: 545.034  Positive charged surface: 269.626  Negative charged surface: 275.409  Volume: 296.75
  Hydrophobic surface: 339.061  Hydrophilic surface: 205.973
 
 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.