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CHEMDIV-ZINC00956537

 MMsINC code: MMs00860359
Type: Neutral
Formula: C21H18N6O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(Nc2nc(nc3c2cccc3)C(OCC)=O)cc1
InChI:   InChI=1/C21H18N6O4S/c1-2-31-20(28)19-25-17-7-4-3-6-16(17)18(26-19)24-14-8-10-15(11-9-14)32(29,30)27-21-22-12-5-13-23-21/h3-13H,2H2,1H3,(H,22,23,27)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.479 g/mol  logS: -5.7732  SlogP: 3.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131963  Sterimol/B1: 2.55465  Sterimol/B2: 4.98197  Sterimol/B3: 5.57949
  Sterimol/B4: 11.4393  Sterimol/L: 16.3576 
 
 Surface and Volume Properties
  Accessible surface: 711.905  Positive charged surface: 434.667  Negative charged surface: 271.261  Volume: 389.75
  Hydrophobic surface: 487.864  Hydrophilic surface: 224.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.