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IBS-ZINC02270689

 MMsINC code: MMs01820009
Type: Neutral
Formula: C21H16N4O5S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc(C(O)=O)c(O)cc1)cccc2)c1ccccc1
InChI:   InChI=1/C21H16N4O5S/c26-18-11-10-13(12-15(18)21(27)28)22-19-20(24-17-9-5-4-8-16(17)23-19)25-31(29,30)14-6-2-1-3-7-14/h1-12,26H,(H,22,23)(H,24,25)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.448 g/mol  logS: -4.19621  SlogP: 3.578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138726  Sterimol/B1: 2.37725  Sterimol/B2: 4.60798  Sterimol/B3: 6.57139
  Sterimol/B4: 7.3635  Sterimol/L: 15.7364 
 
 Surface and Volume Properties
  Accessible surface: 635.99  Positive charged surface: 341.005  Negative charged surface: 294.985  Volume: 369.125
  Hydrophobic surface: 391.516  Hydrophilic surface: 244.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs01820010
IBS-ZINC02270689