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PHARMEK-ZINC01279382

 MMsINC code: MMs02620659
Type: Neutral
Formula: C20H18N4O3S2
SMILES:   s1cccc1S(=O)(=O)\N=C/1\Nc2c(N=C\1NCc1ccc(OC)cc1)cccc2
InChI:   InChI=1/C20H18N4O3S2/c1-27-15-10-8-14(9-11-15)13-21-19-20(23-17-6-3-2-5-16(17)22-19)24-29(25,26)18-7-4-12-28-18/h2-12H,13H2,1H3,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.521 g/mol  logS: -5.95768  SlogP: 4.0558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712612  Sterimol/B1: 2.82197  Sterimol/B2: 4.77728  Sterimol/B3: 5.5114
  Sterimol/B4: 8.97448  Sterimol/L: 18.0861 
 
 Surface and Volume Properties
  Accessible surface: 701.39  Positive charged surface: 389.217  Negative charged surface: 312.173  Volume: 373.5
  Hydrophobic surface: 587.805  Hydrophilic surface: 113.585
 
 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.