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IBS-ZINC02286191

 MMsINC code: MMs01823974
Type: Neutral
Formula: C25H22N6O4S
SMILES:   S(=O)(=O)(N)c1ccc(-n2c3nc4c(nc3c(C(=O)NCc3ccccc3OC)c2N)cccc4
)cc1
InChI:   InChI=1/C25H22N6O4S/c1-35-20-9-5-2-6-15(20)14-28-25(32)21-22-24(30-19-8-4-3-7-18(19)29-22)31(23(21)26)16-10-12-17(13-11-16)36(27,33)34/h2-13H,14,26H2,1H3,(H,28,32)(H2,27,33,34)

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Potential Energy
Epot(MMFF94)=131.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.555 g/mol  logS: -6.59343  SlogP: 3.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688658  Sterimol/B1: 3.45486  Sterimol/B2: 5.5457  Sterimol/B3: 7.11705
  Sterimol/B4: 7.4594  Sterimol/L: 18.5823 
 
 Surface and Volume Properties
  Accessible surface: 801.522  Positive charged surface: 471.764  Negative charged surface: 329.758  Volume: 440.875
  Hydrophobic surface: 539.028  Hydrophilic surface: 262.494
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01823975
IBS-ZINC02286191