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PUBCHEM-ZINC02978395

 MMsINC code: MMs02971852
Type: Neutral
Formula: C23H22N2O5S2
SMILES:   S(C)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(O)=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C23H22N2O5S2/c1-16-7-9-17(10-8-16)25(32(29,30)19-13-11-18(31-2)12-14-19)15-22(26)24-21-6-4-3-5-20(21)23(27)28/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.57 g/mol  logS: -6.58345  SlogP: 4.24912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621613  Sterimol/B1: 1.98888  Sterimol/B2: 3.10846  Sterimol/B3: 4.9576
  Sterimol/B4: 11.7717  Sterimol/L: 19.2158 
 
 Surface and Volume Properties
  Accessible surface: 738.689  Positive charged surface: 393.879  Negative charged surface: 344.81  Volume: 420.875
  Hydrophobic surface: 540.062  Hydrophilic surface: 198.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02971853
PUBCHEM-ZINC02978395