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PUBCHEM-ZINC01119065

 MMsINC code: MMs02773766
Type: Neutral
Formula: C26H29N3O5S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)C)c1ccc(OC)cc1)
C
InChI:   InChI=1/C26H29N3O5S/c1-19(29(35(3,32)33)21-13-15-22(34-2)16-14-21)25(30)28-24-12-8-7-11-23(24)26(31)27-18-17-20-9-5-4-6-10-20/h4-16,19H,17-18H2,1-3H3,(H,27,31)(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.6 g/mol  logS: -5.64796  SlogP: 3.46087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573714  Sterimol/B1: 2.76696  Sterimol/B2: 5.13709  Sterimol/B3: 5.80628
  Sterimol/B4: 8.46192  Sterimol/L: 21.644 
 
 Surface and Volume Properties
  Accessible surface: 798.337  Positive charged surface: 481.705  Negative charged surface: 316.632  Volume: 463
  Hydrophobic surface: 668.593  Hydrophilic surface: 129.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.