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IBS-ZINC02215837

 MMsINC code: MMs01805532
Type: Neutral
Formula: C26H18N4O2S
SMILES:   S(=O)(=O)(Nc1n(c2nc3c(nc2c1)cccc3)-c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H18N4O2S/c31-33(32,21-15-14-18-8-4-5-9-19(18)16-21)29-25-17-24-26(30(25)20-10-2-1-3-11-20)28-23-13-7-6-12-22(23)27-24/h1-17,29H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.522 g/mol  logS: -8.22125  SlogP: 5.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158205  Sterimol/B1: 2.46729  Sterimol/B2: 2.97155  Sterimol/B3: 6.57807
  Sterimol/B4: 11.3821  Sterimol/L: 16.1176 
 
 Surface and Volume Properties
  Accessible surface: 694.624  Positive charged surface: 341.054  Negative charged surface: 343.212  Volume: 408.75
  Hydrophobic surface: 581.106  Hydrophilic surface: 113.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.