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IFLAB-ZINC04062980

 MMsINC code: MMs02011465
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1c2ncccc2nc1-c1ccc(NC(=O)c2c(OC)cccc2OC)cc1
InChI:   InChI=1/C21H17N3O3S/c1-26-16-6-3-7-17(27-2)18(16)19(25)23-14-10-8-13(9-11-14)20-24-15-5-4-12-22-21(15)28-20/h3-12H,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -6.33276  SlogP: 4.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322258  Sterimol/B1: 2.27905  Sterimol/B2: 3.11705  Sterimol/B3: 3.70447
  Sterimol/B4: 9.39819  Sterimol/L: 20.3667 
 
 Surface and Volume Properties
  Accessible surface: 667.071  Positive charged surface: 430.645  Negative charged surface: 236.426  Volume: 358.625
  Hydrophobic surface: 570.885  Hydrophilic surface: 96.186
 
 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.