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NCID-ZINC05009024

 MMsINC code: MMs02427373
Type: Neutral
Formula: C22H20N2O5S
SMILES:   S(=O)(=O)(Nc1cc(C(C(=O)C)C(=O)Nc2ccccc2)c(O)cc1)c1ccccc1
InChI:   InChI=1/C22H20N2O5S/c1-15(25)21(22(27)23-16-8-4-2-5-9-16)19-14-17(12-13-20(19)26)24-30(28,29)18-10-6-3-7-11-18/h2-14,21,24,26H,1H3,(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -4.9295  SlogP: 3.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194663  Sterimol/B1: 2.1505  Sterimol/B2: 4.75594  Sterimol/B3: 5.70365
  Sterimol/B4: 8.16564  Sterimol/L: 16.4086 
 
 Surface and Volume Properties
  Accessible surface: 658.475  Positive charged surface: 361.355  Negative charged surface: 297.12  Volume: 382.25
  Hydrophobic surface: 484.152  Hydrophilic surface: 174.323
 
 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


MMs02427374
NCID-ZINC05009024


MMs02427376
NCID-ZINC05009024


MMs02427377
NCID-ZINC05009024


MMs02427375
NCID-ZINC05009024