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PUBCHEM-ZINC01202072

 MMsINC code: MMs02787049
Type: Tautomer
Formula: C23H22N4O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(N\C=C\2/CCc3c(cccc3)C/2=O)
cc1
InChI:   InChI=1/C23H22N4O5S/c1-31-21-13-20(25-23(26-21)32-2)27-33(29,30)18-11-9-17(10-12-18)24-14-16-8-7-15-5-3-4-6-19(15)22(16)28/h3-6,9-14,24H,7-8H2,1-2H3,(H,25,26,27)/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.518 g/mol  logS: -5.83171  SlogP: 3.41947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0521854  Sterimol/B1: 2.12987  Sterimol/B2: 2.25219  Sterimol/B3: 6.10962
  Sterimol/B4: 9.38939  Sterimol/L: 19.4775 
 
 Surface and Volume Properties
  Accessible surface: 731.294  Positive charged surface: 451.904  Negative charged surface: 279.39  Volume: 416.25
  Hydrophobic surface: 557.185  Hydrophilic surface: 174.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02787048
PUBCHEM-ZINC01202072