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IBS-ZINC02276290

 MMsINC code: MMs01821929
Type: Neutral
Formula: C25H28N6O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])c(cc1C)C)c1cc(C=2NC(=O)c3n(nc(c
3N=2)CCC)C)c(OCC)cc1
InChI:   InChI=1/C25H28N6O6S/c1-6-8-18-22-23(30(5)28-18)25(32)27-24(26-22)17-12-16(9-10-21(17)37-7-2)38(35,36)29-19-13-20(31(33)34)15(4)11-14(19)3/h9-13,29H,6-8H2,1-5H3,(H,26,27,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.601 g/mol  logS: -6.6233  SlogP: 4.27801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11585  Sterimol/B1: 2.82136  Sterimol/B2: 3.35273  Sterimol/B3: 6.05364
  Sterimol/B4: 9.48961  Sterimol/L: 17.634 
 
 Surface and Volume Properties
  Accessible surface: 783.241  Positive charged surface: 468.869  Negative charged surface: 314.372  Volume: 477.875
  Hydrophobic surface: 516.444  Hydrophilic surface: 266.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.