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PUBCHEM-ZINC01155182

 MMsINC code: MMs02780398
Type: Neutral
Formula: C21H22N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccccc2OCC)cc1
InChI:   InChI=1/C21H22N4O6S/c1-4-31-17-8-6-5-7-16(17)20(26)22-14-9-11-15(12-10-14)32(27,28)25-18-13-19(29-2)24-21(23-18)30-3/h5-13H,4H2,1-3H3,(H,22,26)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.495 g/mol  logS: -5.62218  SlogP: 2.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476784  Sterimol/B1: 3.73187  Sterimol/B2: 3.99926  Sterimol/B3: 4.52355
  Sterimol/B4: 8.52685  Sterimol/L: 19.5708 
 
 Surface and Volume Properties
  Accessible surface: 727.087  Positive charged surface: 480.933  Negative charged surface: 246.154  Volume: 402
  Hydrophobic surface: 542.276  Hydrophilic surface: 184.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.