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PUBCHEM-ZINC02548613

 MMsINC code: MMs02899352
Type: Neutral
Formula: C20H22N4O5S
SMILES:   S(O)(=O)(=O)c1cc(Nc2nc(nc3c2cccc3)CCN2CCOCC2)c(O)cc1
InChI:   InChI=1/C20H22N4O5S/c25-18-6-5-14(30(26,27)28)13-17(18)22-20-15-3-1-2-4-16(15)21-19(23-20)7-8-24-9-11-29-12-10-24/h1-6,13,25H,7-12H2,(H,21,22,23)(H,26,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.485 g/mol  logS: -3.81034  SlogP: 1.63467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128929  Sterimol/B1: 3.51937  Sterimol/B2: 4.45944  Sterimol/B3: 4.47267
  Sterimol/B4: 10.0645  Sterimol/L: 15.095 
 
 Surface and Volume Properties
  Accessible surface: 651.2  Positive charged surface: 427.208  Negative charged surface: 219.68  Volume: 374.75
  Hydrophobic surface: 455.853  Hydrophilic surface: 195.347
 
 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.