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ENAMINE-ZINC02642927

 MMsINC code: MMs01270045
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26N2O5S/c26-33(30,31)22-13-11-19(12-14-22)15-16-27-24(28)18-32-25(29)17-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,27,28)(H2,26,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -5.58101  SlogP: 2.75807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0396436  Sterimol/B1: 2.49067  Sterimol/B2: 3.42739  Sterimol/B3: 4.44411
  Sterimol/B4: 8.54463  Sterimol/L: 23.8658 
 
 Surface and Volume Properties
  Accessible surface: 799.74  Positive charged surface: 461.044  Negative charged surface: 338.696  Volume: 434.5
  Hydrophobic surface: 588.739  Hydrophilic surface: 211.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01270046
ENAMINE-ZINC02642927