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PUBCHEM-ZINC01202072

 MMsINC code: MMs02787048
Type: Neutral
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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Potential Energy
Epot(MMFF94)=56.0163 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: 0.0533091  Sterimol/B1: 2.20132  Sterimol/B2: 2.26954  Sterimol/B3: 5.94212
  Sterimol/B4: 9.27936  Sterimol/L: 19.8252 
 
 Surface and Volume Properties
  Accessible surface: 732.721  Positive charged surface: 461.837  Negative charged surface: 270.884  Volume: 413.875
  Hydrophobic surface: 572.444  Hydrophilic surface: 160.277
 
 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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Ions/Tautomers related molecules


MMs02787049
PUBCHEM-ZINC01202072