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ENAMINE-ZINC03484795

 MMsINC code: MMs01467821
Type: Neutral
Formula: C24H22N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)COC(=O)\C(=C/c2ccccc2OC)\c2ccccc2)cc
1
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,(H,26,27)(H2,25,29,30)/b21-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.514 g/mol  logS: -6.32334  SlogP: 3.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052358  Sterimol/B1: 2.18705  Sterimol/B2: 4.8836  Sterimol/B3: 5.87201
  Sterimol/B4: 8.24302  Sterimol/L: 21.0641 
 
 Surface and Volume Properties
  Accessible surface: 764.784  Positive charged surface: 465.545  Negative charged surface: 299.239  Volume: 417.875
  Hydrophobic surface: 571.554  Hydrophilic surface: 193.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01467822
ENAMINE-ZINC03484795