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PUBCHEM-ZINC01075577

 MMsINC code: MMs02764926
Type: Neutral
Formula: C27H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1c2c(ccc1)cccc2)c1cc(C)c(OC)cc
1
InChI:   InChI=1/C27H26N2O4S/c1-20-17-23(15-16-26(20)33-2)34(31,32)29(18-21-9-4-3-5-10-21)19-27(30)28-25-14-8-12-22-11-6-7-13-24(22)25/h3-17H,18-19H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.581 g/mol  logS: -7.1515  SlogP: 5.25282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128871  Sterimol/B1: 2.86993  Sterimol/B2: 5.28766  Sterimol/B3: 6.5395
  Sterimol/B4: 8.5188  Sterimol/L: 17.3073 
 
 Surface and Volume Properties
  Accessible surface: 732.213  Positive charged surface: 436.92  Negative charged surface: 287.919  Volume: 449.625
  Hydrophobic surface: 657.284  Hydrophilic surface: 74.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.