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PUBCHEM-ZINC02887247

 MMsINC code: MMs02954382
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)C)c1ccc(cc1)C)C
InChI:   InChI=1/C26H29N3O4S/c1-19-13-15-22(16-14-19)29(34(3,32)33)20(2)25(30)28-24-12-8-7-11-23(24)26(31)27-18-17-21-9-5-4-6-10-21/h4-16,20H,17-18H2,1-3H3,(H,27,31)(H,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.0715  SlogP: 3.76069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739221  Sterimol/B1: 3.186  Sterimol/B2: 5.54098  Sterimol/B3: 5.92451
  Sterimol/B4: 7.12897  Sterimol/L: 21.5196 
 
 Surface and Volume Properties
  Accessible surface: 789.515  Positive charged surface: 448.848  Negative charged surface: 340.667  Volume: 458.125
  Hydrophobic surface: 669.048  Hydrophilic surface: 120.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.