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PHARMEK-ZINC01898249

 MMsINC code: MMs02624082
Type: Neutral
Formula: C26H24N8O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1ncnc2n(ncc12)-
c1ccc(cc1)C
InChI:   InChI=1/C26H24N8O3S2/c1-16-4-8-20(9-5-16)34-25-22(13-29-34)26(28-15-27-25)38-14-24(35)32-19-6-10-21(11-7-19)39(36,37)33-23-12-17(2)30-18(3)31-23/h4-13,15H,14H2,1-3H3,(H,32,35)(H,30,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.663 g/mol  logS: -8.03748  SlogP: 4.06236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237884  Sterimol/B1: 3.83511  Sterimol/B2: 4.47795  Sterimol/B3: 4.50607
  Sterimol/B4: 6.65488  Sterimol/L: 26.9154 
 
 Surface and Volume Properties
  Accessible surface: 873.057  Positive charged surface: 520.472  Negative charged surface: 346.614  Volume: 495.875
  Hydrophobic surface: 627.295  Hydrophilic surface: 245.762
 
 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.