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ENAMINE-ZINC06664179

 MMsINC code: MMs01695177
Type: Neutral
Formula: C22H20N2O4S
SMILES:   S(=O)(=O)(\N=C(/NC(Cc1ccccc1)C(O)=O)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N2O4S/c25-22(26)20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)24-29(27,28)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -5.49794  SlogP: 3.10757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293108  Sterimol/B1: 2.42681  Sterimol/B2: 3.62193  Sterimol/B3: 7.41073
  Sterimol/B4: 9.03324  Sterimol/L: 14.6637 
 
 Surface and Volume Properties
  Accessible surface: 664.481  Positive charged surface: 356.703  Negative charged surface: 307.778  Volume: 376.25
  Hydrophobic surface: 546.616  Hydrophilic surface: 117.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01695178
ENAMINE-ZINC06664179