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PUBCHEM-ZINC03656499

 MMsINC code: MMs03035258
Type: Neutral
Formula: C16H19N5O5S
SMILES:   S(O)(=O)(=O)c1nc2c(ncnc2N)n1CCOc1ccc(OC(C)C)cc1
InChI:   InChI=1/C16H19N5O5S/c1-10(2)26-12-5-3-11(4-6-12)25-8-7-21-15-13(14(17)18-9-19-15)20-16(21)27(22,23)24/h3-6,9-10H,7-8H2,1-2H3,(H2,17,18,19)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.424 g/mol  logS: -4.59942  SlogP: 1.2221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613829  Sterimol/B1: 3.73406  Sterimol/B2: 4.10787  Sterimol/B3: 4.28388
  Sterimol/B4: 7.17806  Sterimol/L: 18.8368 
 
 Surface and Volume Properties
  Accessible surface: 641.23  Positive charged surface: 412.343  Negative charged surface: 228.887  Volume: 335.875
  Hydrophobic surface: 325.54  Hydrophilic surface: 315.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03035259
PUBCHEM-ZINC03656499