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PUBCHEM-ZINC02876416

 MMsINC code: MMs02950666
Type: Neutral
Formula: C24H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccc(cc1)CC)c1cc
c(cc1)C
InChI:   InChI=1/C24H25N3O5S/c1-4-19-10-12-20(13-11-19)26(33(31,32)21-14-8-17(2)9-15-21)16-24(28)25-22-6-5-7-23(18(22)3)27(29)30/h5-15H,4,16H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.546 g/mol  logS: -7.53249  SlogP: 4.60801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786837  Sterimol/B1: 2.49308  Sterimol/B2: 2.7536  Sterimol/B3: 5.37777
  Sterimol/B4: 12.6353  Sterimol/L: 18.1436 
 
 Surface and Volume Properties
  Accessible surface: 745.108  Positive charged surface: 402.591  Negative charged surface: 342.517  Volume: 429.25
  Hydrophobic surface: 578.743  Hydrophilic surface: 166.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.