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PUBCHEM-ZINC05988282

 MMsINC code: MMs03479273
Type: Neutral
Formula: C20H16N4O3S
SMILES:   s1nc2c(NC(=NC2=O)C)c1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C20H16N4O3S/c1-12-21-16-17(19(25)22-12)24-28-18(16)20(26)23-14-7-9-15(10-8-14)27-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,23,26)(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.439 g/mol  logS: -4.99437  SlogP: 4.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218879  Sterimol/B1: 1.969  Sterimol/B2: 3.3006  Sterimol/B3: 3.45862
  Sterimol/B4: 8.04258  Sterimol/L: 21.2775 
 
 Surface and Volume Properties
  Accessible surface: 657.432  Positive charged surface: 386.699  Negative charged surface: 270.732  Volume: 348.25
  Hydrophobic surface: 497.795  Hydrophilic surface: 159.637
 
 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.