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ENAMINE-ZINC03223840

 MMsINC code: MMs01314978
Type: Neutral
Formula: C26H22N4O6S
SMILES:   S(=O)(=O)(c1ccc(OCC(=O)Nc2ncccc2)cc1)c1ccc(OCC(=O)Nc2ncccc2)
cc1
InChI:   InChI=1/C26H22N4O6S/c31-25(29-23-5-1-3-15-27-23)17-35-19-7-11-21(12-8-19)37(33,34)22-13-9-20(10-14-22)36-18-26(32)30-24-6-2-4-16-28-24/h1-16H,17-18H2,(H,27,29,31)(H,28,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.55 g/mol  logS: -5.54929  SlogP: 3.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397797  Sterimol/B1: 2.392  Sterimol/B2: 3.47183  Sterimol/B3: 5.08008
  Sterimol/B4: 9.60251  Sterimol/L: 26.0399 
 
 Surface and Volume Properties
  Accessible surface: 839.047  Positive charged surface: 496.709  Negative charged surface: 342.338  Volume: 456.125
  Hydrophobic surface: 636.381  Hydrophilic surface: 202.666
 
 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: 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.