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IBS-ZINC02223911

 MMsINC code: MMs01807948
Type: Neutral
Formula: C20H20N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)cc1
InChI:   InChI=1/C20H20N4O5S/c25-19-4-2-1-3-16(19)17-13-18(23-22-17)20(26)21-14-5-7-15(8-6-14)30(27,28)24-9-11-29-12-10-24/h1-8,13,25H,9-12H2,(H,21,26)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.469 g/mol  logS: -4.1821  SlogP: 2.0555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195017  Sterimol/B1: 2.52935  Sterimol/B2: 3.01021  Sterimol/B3: 4.14135
  Sterimol/B4: 6.15192  Sterimol/L: 21.7998 
 
 Surface and Volume Properties
  Accessible surface: 677.594  Positive charged surface: 425.009  Negative charged surface: 252.585  Volume: 372.375
  Hydrophobic surface: 469.792  Hydrophilic surface: 207.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.