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ENAMINE-ZINC03484795

 MMsINC code: MMs01467822
Type: Ionized
Formula: C24H21N2O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)\C(=C/c2ccccc2OC)\c2ccc
cc2)cc1
InChI:   InChI=1/C24H22N2O6S/c1-31-22-10-6-5-9-18(22)15-21(17-7-3-2-4-8-17)24(28)32-16-23(27)26-19-11-13-20(14-12-19)33(25,29)30/h2-15H,16H2,1H3,(H3,25,26,27,29,30)/p-1/b21-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.506 g/mol  logS: -6.34773  SlogP: 3.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524118  Sterimol/B1: 2.15045  Sterimol/B2: 5.25634  Sterimol/B3: 5.65311
  Sterimol/B4: 8.13871  Sterimol/L: 21.1921 
 
 Surface and Volume Properties
  Accessible surface: 768.382  Positive charged surface: 428.567  Negative charged surface: 339.814  Volume: 421.625
  Hydrophobic surface: 593.122  Hydrophilic surface: 175.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01467821
ENAMINE-ZINC03484795