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PUBCHEM-ZINC04778219

 MMsINC code: MMs03170001
Type: Neutral
Formula: C20H26N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCCCO)c1cc(C)c(OC)cc1
InChI:   InChI=1/C20H26N2O5S/c1-16-13-18(9-10-19(16)27-2)28(25,26)22(14-17-7-4-3-5-8-17)15-20(24)21-11-6-12-23/h3-5,7-10,13,23H,6,11-12,14-15H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.503 g/mol  logS: -3.44899  SlogP: 1.95952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992776  Sterimol/B1: 2.9162  Sterimol/B2: 5.29016  Sterimol/B3: 5.38981
  Sterimol/B4: 9.34894  Sterimol/L: 15.8288 
 
 Surface and Volume Properties
  Accessible surface: 678.505  Positive charged surface: 464.34  Negative charged surface: 214.165  Volume: 382.375
  Hydrophobic surface: 537.591  Hydrophilic surface: 140.914
 
 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.