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PUBCHEM-ZINC01200722

 MMsINC code: MMs02786885
Type: Neutral
Formula: C24H22N2O6S2
SMILES:   S(=O)(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1C=1C(=O)CCCC=1O)c1ccc
cc1
InChI:   InChI=1/C24H22N2O6S2/c27-22-12-7-13-23(28)24(22)20-16-17(25-33(29,30)18-8-3-1-4-9-18)14-15-21(20)26-34(31,32)19-10-5-2-6-11-19/h1-6,8-11,14-16,25-27H,7,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.58 g/mol  logS: -5.31741  SlogP: 4.3103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158707  Sterimol/B1: 3.81367  Sterimol/B2: 5.55762  Sterimol/B3: 6.16153
  Sterimol/B4: 6.35595  Sterimol/L: 16.2828 
 
 Surface and Volume Properties
  Accessible surface: 687.467  Positive charged surface: 387.898  Negative charged surface: 299.57  Volume: 427.875
  Hydrophobic surface: 493.842  Hydrophilic surface: 193.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02786886
PUBCHEM-ZINC01200722