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NIH-ZINC04079219

 MMsINC code: MMs02530466
Type: Neutral
Formula: C22H25N3O6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)NCC(OCC)=O)c1cc2CCC(=O)Nc2cc1
InChI:   InChI=1/C22H25N3O6S/c1-2-31-21(27)14-23-22(28)19(12-15-6-4-3-5-7-15)25-32(29,30)17-9-10-18-16(13-17)8-11-20(26)24-18/h3-7,9-10,13,19,25H,2,8,11-12,14H2,1H3,(H,23,28)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.523 g/mol  logS: -4.22806  SlogP: 1.14014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184313  Sterimol/B1: 4.74949  Sterimol/B2: 5.03968  Sterimol/B3: 7.09574
  Sterimol/B4: 7.32885  Sterimol/L: 16.1569 
 
 Surface and Volume Properties
  Accessible surface: 723.041  Positive charged surface: 451.197  Negative charged surface: 271.845  Volume: 405.25
  Hydrophobic surface: 497.261  Hydrophilic surface: 225.78
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.