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ASINEX-ZINC01355929

 MMsINC code: MMs00244282
Type: Neutral
Formula: C26H24N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1ccccc1)c1cc(ccc1)C(O
)=O
InChI:   InChI=1/C26H24N2O5S/c1-17-11-21-13-22(25(29)27-24(21)12-18(17)2)16-28(15-19-7-4-3-5-8-19)34(32,33)23-10-6-9-20(14-23)26(30)31/h3-14H,15-16H2,1-2H3,(H,27,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.553 g/mol  logS: -6.61782  SlogP: 4.49464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086594  Sterimol/B1: 2.96946  Sterimol/B2: 4.38086  Sterimol/B3: 5.42065
  Sterimol/B4: 5.70564  Sterimol/L: 17.5871 
 
 Surface and Volume Properties
  Accessible surface: 653.186  Positive charged surface: 354.537  Negative charged surface: 298.649  Volume: 431.875
  Hydrophobic surface: 489.225  Hydrophilic surface: 163.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00244283
ASINEX-ZINC01355929