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IFLAB-ZINC02709534

 MMsINC code: MMs01997955
Type: Neutral
Formula: C26H25N5O5S2
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc
(ccn2)C)cc1
InChI:   InChI=1/C26H25N5O5S2/c1-3-31(22-7-5-4-6-8-22)38(35,36)24-13-9-20(10-14-24)25(32)29-21-11-15-23(16-12-21)37(33,34)30-26-27-18-17-19(2)28-26/h4-18H,3H2,1-2H3,(H,29,32)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.648 g/mol  logS: -6.89933  SlogP: 4.05332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463839  Sterimol/B1: 2.42467  Sterimol/B2: 2.98345  Sterimol/B3: 5.77338
  Sterimol/B4: 8.18379  Sterimol/L: 22.9099 
 
 Surface and Volume Properties
  Accessible surface: 816.377  Positive charged surface: 439.693  Negative charged surface: 376.683  Volume: 479.875
  Hydrophobic surface: 595.775  Hydrophilic surface: 220.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.