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CHEMDIV-ZINC02751076

 MMsINC code: MMs00887530
Type: Neutral
Formula: C25H24N8O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1)c1nc2n(c3c(c2nn1
)cccc3)CC
InChI:   InChI=1/C25H24N8O3S2/c1-4-33-20-8-6-5-7-19(20)22-23(33)29-25(31-30-22)37-14-21(34)28-17-9-11-18(12-10-17)38(35,36)32-24-26-15(2)13-16(3)27-24/h5-13H,4,14H2,1-3H3,(H,28,34)(H,26,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.652 g/mol  logS: -8.78445  SlogP: 4.20424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226851  Sterimol/B1: 3.24493  Sterimol/B2: 3.32999  Sterimol/B3: 5.43825
  Sterimol/B4: 8.1087  Sterimol/L: 25.2169 
 
 Surface and Volume Properties
  Accessible surface: 838.713  Positive charged surface: 470.54  Negative charged surface: 362.203  Volume: 478.875
  Hydrophobic surface: 566.996  Hydrophilic surface: 271.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.