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CHEMDIV-ZINC01142658

 MMsINC code: MMs00863212
Type: Neutral
Formula: C22H20N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C22H20N2O6S/c1-2-30-17-12-10-16(11-13-17)24-31(28,29)18-7-5-6-15(14-18)21(25)23-20-9-4-3-8-19(20)22(26)27/h3-14,24H,2H2,1H3,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.476 g/mol  logS: -5.3637  SlogP: 3.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857863  Sterimol/B1: 2.26506  Sterimol/B2: 3.33103  Sterimol/B3: 5.56295
  Sterimol/B4: 8.5166  Sterimol/L: 19.6761 
 
 Surface and Volume Properties
  Accessible surface: 691.486  Positive charged surface: 394.968  Negative charged surface: 296.518  Volume: 384.75
  Hydrophobic surface: 464.195  Hydrophilic surface: 227.291
 
 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


MMs00863213
CHEMDIV-ZINC01142658