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IBS-ZINC02266520

 MMsINC code: MMs01819059
Type: Neutral
Formula: C25H22N2O7S
SMILES:   S(Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(O)=O)(=O)(=O)c1c
cc(cc1)C
InChI:   InChI=1/C25H22N2O7S/c1-17-7-13-21(14-8-17)35(32,33)34-20-11-9-18(10-12-20)15-22(25(31)26-16-23(28)29)27-24(30)19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,26,31)(H,27,30)(H,28,29)/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.524 g/mol  logS: -6.60994  SlogP: 2.73442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627633  Sterimol/B1: 2.31903  Sterimol/B2: 5.18508  Sterimol/B3: 5.83486
  Sterimol/B4: 10.4383  Sterimol/L: 16.7566 
 
 Surface and Volume Properties
  Accessible surface: 756.104  Positive charged surface: 395.178  Negative charged surface: 360.926  Volume: 433.375
  Hydrophobic surface: 511.451  Hydrophilic surface: 244.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs01819060
IBS-ZINC02266520