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IFLAB-ZINC02457828

 MMsINC code: MMs01990875
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C(O)=O)c1ccc(OC)cc1C
InChI:   InChI=1/C20H22N2O6S/c1-14-12-17(28-2)6-7-18(14)29(26,27)22-10-8-21(9-11-22)19(23)15-4-3-5-16(13-15)20(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -3.46201  SlogP: 1.84852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936863  Sterimol/B1: 2.50602  Sterimol/B2: 4.45935  Sterimol/B3: 4.72126
  Sterimol/B4: 7.11026  Sterimol/L: 18.644 
 
 Surface and Volume Properties
  Accessible surface: 639.578  Positive charged surface: 394.038  Negative charged surface: 245.54  Volume: 368.125
  Hydrophobic surface: 452.378  Hydrophilic surface: 187.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990876
IFLAB-ZINC02457828