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PUBCHEM-ZINC06230395

 MMsINC code: MMs03625337
Type: Neutral
Formula: C20H18N4O4S
SMILES:   S(=O)(=O)(n1nc(nc1NCc1ccc(OC)cc1)-c1occc1)c1ccccc1
InChI:   InChI=1/C20H18N4O4S/c1-27-16-11-9-15(10-12-16)14-21-20-22-19(18-8-5-13-28-18)23-24(20)29(25,26)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -6.39393  SlogP: 3.6622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834063  Sterimol/B1: 2.6572  Sterimol/B2: 5.29551  Sterimol/B3: 5.36686
  Sterimol/B4: 7.63919  Sterimol/L: 18.7878 
 
 Surface and Volume Properties
  Accessible surface: 678.722  Positive charged surface: 373.806  Negative charged surface: 304.916  Volume: 365.5
  Hydrophobic surface: 555.12  Hydrophilic surface: 123.602
 
 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.