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CHEMBRIDGE-ZINC04754845

 MMsINC code: MMs00784454
Type: Neutral
Formula: C16H14N4O2S
SMILES:   Sc1nnc(n1\N=C/c1cc(O)c(O)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C16H14N4O2S/c1-10-2-5-12(6-3-10)15-18-19-16(23)20(15)17-9-11-4-7-13(21)14(22)8-11/h2-9,21-22H,1H3,(H,19,23)/b17-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -5.93993  SlogP: 2.83562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263198  Sterimol/B1: 4.11127  Sterimol/B2: 4.45003  Sterimol/B3: 4.73768
  Sterimol/B4: 7.14894  Sterimol/L: 12.6016 
 
 Surface and Volume Properties
  Accessible surface: 533.932  Positive charged surface: 295.233  Negative charged surface: 238.699  Volume: 290.875
  Hydrophobic surface: 320.757  Hydrophilic surface: 213.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.