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PUBCHEM-ZINC04647479

 MMsINC code: MMs03145419
Type: Neutral
Formula: C23H21N3O5S2
SMILES:   s1cccc1CNC(=O)C1=CNc2c(cc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)C1=O
InChI:   InChI=1/C23H21N3O5S2/c1-2-31-16-7-5-15(6-8-16)26-33(29,30)18-9-10-21-19(12-18)22(27)20(14-24-21)23(28)25-13-17-4-3-11-32-17/h3-12,14,26H,2,13H2,1H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.569 g/mol  logS: -5.70382  SlogP: 4.0225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0841963  Sterimol/B1: 2.49913  Sterimol/B2: 4.27405  Sterimol/B3: 6.25737
  Sterimol/B4: 6.82571  Sterimol/L: 21.0963 
 
 Surface and Volume Properties
  Accessible surface: 755.141  Positive charged surface: 412.997  Negative charged surface: 342.144  Volume: 421.75
  Hydrophobic surface: 545.535  Hydrophilic surface: 209.606
 
 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: no related molecules available.