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ENAMINE-ZINC02642927

 MMsINC code: MMs01270046
Type: Ionized
Formula: C25H25N2O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COC(=O)CC(c1ccccc1)c1ccc
cc1
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,(H3,26,27,28,30,31)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.55 g/mol  logS: -5.6054  SlogP: 3.08227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614234  Sterimol/B1: 2.42049  Sterimol/B2: 3.2758  Sterimol/B3: 5.8155
  Sterimol/B4: 8.24305  Sterimol/L: 23.4393 
 
 Surface and Volume Properties
  Accessible surface: 791.993  Positive charged surface: 431.817  Negative charged surface: 360.176  Volume: 437.625
  Hydrophobic surface: 604.043  Hydrophilic surface: 187.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01270045
ENAMINE-ZINC02642927