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IFLAB-ZINC04499741

 MMsINC code: MMs02055713
Type: Neutral
Formula: C17H16N4O3S
SMILES:   S(CC(=O)Nc1ccccc1OCC)C1=NC(=O)N2C(=N1)C=CC=C2
InChI:   InChI=1/C17H16N4O3S/c1-2-24-13-8-4-3-7-12(13)18-15(22)11-25-16-19-14-9-5-6-10-21(14)17(23)20-16/h3-10H,2,11H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.406 g/mol  logS: -5.17517  SlogP: 3.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105402  Sterimol/B1: 2.04853  Sterimol/B2: 2.34934  Sterimol/B3: 3.03096
  Sterimol/B4: 8.88377  Sterimol/L: 18.5416 
 
 Surface and Volume Properties
  Accessible surface: 616.765  Positive charged surface: 359.09  Negative charged surface: 257.675  Volume: 321
  Hydrophobic surface: 425.833  Hydrophilic surface: 190.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.