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CHEMDIV-ZINC02921181

 MMsINC code: MMs00891316
Type: Neutral
Formula: C26H27N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1C)
C
InChI:   InChI=1/C26H27N3O5S/c1-18-10-11-23(19(2)16-18)27-26(31)22-8-3-4-9-24(22)28-25(30)20-6-5-7-21(17-20)35(32,33)29-12-14-34-15-13-29/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.584 g/mol  logS: -6.16429  SlogP: 3.82894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593126  Sterimol/B1: 2.14721  Sterimol/B2: 4.41571  Sterimol/B3: 4.60669
  Sterimol/B4: 12.2937  Sterimol/L: 19.3377 
 
 Surface and Volume Properties
  Accessible surface: 780.217  Positive charged surface: 478.275  Negative charged surface: 301.943  Volume: 452.625
  Hydrophobic surface: 660.128  Hydrophilic surface: 120.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.