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CHEMDIV-ZINC03021649

 MMsINC code: MMs00902947
Type: Neutral
Formula: C23H24N6O5S2
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)c1nc2[nH]c3c(cc(S(=O)(=O)N4CCOCC4)cc3
)c2nn1
InChI:   InChI=1/C23H24N6O5S2/c1-2-34-16-5-3-15(4-6-16)24-20(30)14-35-23-26-22-21(27-28-23)18-13-17(7-8-19(18)25-22)36(31,32)29-9-11-33-12-10-29/h3-8,13H,2,9-12,14H2,1H3,(H,24,30)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.614 g/mol  logS: -7.35264  SlogP: 2.6565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153094  Sterimol/B1: 3.43817  Sterimol/B2: 4.28187  Sterimol/B3: 4.81861
  Sterimol/B4: 6.72471  Sterimol/L: 26.799 
 
 Surface and Volume Properties
  Accessible surface: 827.246  Positive charged surface: 519.146  Negative charged surface: 302.437  Volume: 454.125
  Hydrophobic surface: 555.686  Hydrophilic surface: 271.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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.