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IBS-ZINC00424470

 MMsINC code: MMs01735932
Type: Neutral
Formula: C17H14N4O2S
SMILES:   S1CC(=Nn2c1nnc2-c1ccc(cc1)C)c1cc(O)c(O)cc1
InChI:   InChI=1/C17H14N4O2S/c1-10-2-4-11(5-3-10)16-18-19-17-21(16)20-13(9-24-17)12-6-7-14(22)15(23)8-12/h2-8,22-23H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.391 g/mol  logS: -6.39099  SlogP: 3.02282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188175  Sterimol/B1: 2.70804  Sterimol/B2: 2.73125  Sterimol/B3: 2.98993
  Sterimol/B4: 8.73139  Sterimol/L: 14.9925 
 
 Surface and Volume Properties
  Accessible surface: 556.936  Positive charged surface: 288.546  Negative charged surface: 268.389  Volume: 301.875
  Hydrophobic surface: 347.717  Hydrophilic surface: 209.219
 
 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.