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IBS-ZINC02337504

 MMsINC code: MMs01836273
Type: Neutral
Formula: C20H16N6O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)cc1
InChI:   InChI=1/C20H16N6O4S/c27-18-5-2-1-4-15(18)16-12-17(25-24-16)19(28)23-13-6-8-14(9-7-13)31(29,30)26-20-21-10-3-11-22-20/h1-12,27H,(H,23,28)(H,24,25)(H,21,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.452 g/mol  logS: -5.1435  SlogP: 2.6254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271037  Sterimol/B1: 2.70663  Sterimol/B2: 4.01079  Sterimol/B3: 5.05004
  Sterimol/B4: 6.00115  Sterimol/L: 21.6087 
 
 Surface and Volume Properties
  Accessible surface: 675.928  Positive charged surface: 395.743  Negative charged surface: 280.186  Volume: 368.875
  Hydrophobic surface: 421.456  Hydrophilic surface: 254.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.