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ENAMINE-ZINC02229717

 MMsINC code: MMs01248744
Type: Neutral
Formula: C24H20N6O4S
SMILES:   S(=O)(=O)(N)c1ccc(-n2c3nc4c(nc3c(C(=O)Nc3ccccc3OC)c2N)cccc4)
cc1
InChI:   InChI=1/C24H20N6O4S/c1-34-19-9-5-4-8-18(19)29-24(31)20-21-23(28-17-7-3-2-6-16(17)27-21)30(22(20)25)14-10-12-15(13-11-14)35(26,32)33/h2-13H,25H2,1H3,(H,29,31)(H2,26,32,33)

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Potential Energy
Epot(MMFF94)=154.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.528 g/mol  logS: -6.64939  SlogP: 3.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816782  Sterimol/B1: 2.36492  Sterimol/B2: 5.23868  Sterimol/B3: 6.74432
  Sterimol/B4: 8.79743  Sterimol/L: 18.7713 
 
 Surface and Volume Properties
  Accessible surface: 756.174  Positive charged surface: 443.22  Negative charged surface: 312.954  Volume: 424.375
  Hydrophobic surface: 505.868  Hydrophilic surface: 250.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01248745
ENAMINE-ZINC02229717