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PUBCHEM-ZINC01119031

 MMsINC code: MMs02773753
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(cc(c1)C)C)C
InChI:   InChI=1/C26H29N3O4S/c1-19-15-20(2)17-22(16-19)29(34(3,32)33)18-25(30)28-24-12-8-7-11-23(24)26(31)27-14-13-21-9-5-4-6-10-21/h4-12,15-17H,13-14,18H2,1-3H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.21821  SlogP: 3.68061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677695  Sterimol/B1: 2.35412  Sterimol/B2: 3.93571  Sterimol/B3: 7.37409
  Sterimol/B4: 8.93781  Sterimol/L: 20.3534 
 
 Surface and Volume Properties
  Accessible surface: 810.73  Positive charged surface: 481.829  Negative charged surface: 328.901  Volume: 458.5
  Hydrophobic surface: 699.554  Hydrophilic surface: 111.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.