logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03358311

 MMsINC code: MMs01394281
Type: Neutral
Formula: C27H32N2O5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)c1cc(n(CCC(C)C)c1C)C
)=O
InChI:   InChI=1/C27H32N2O5S/c1-19(2)13-14-29-20(3)15-25(21(29)4)26(30)18-34-27(31)23-11-8-12-24(16-23)35(32,33)28-17-22-9-6-5-7-10-22/h5-12,15-16,19,28H,13-14,17-18H2,1-4H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=66.7884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.628 g/mol  logS: -5.99517  SlogP: 5.20204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490709  Sterimol/B1: 2.43878  Sterimol/B2: 4.50049  Sterimol/B3: 6.96477
  Sterimol/B4: 7.07156  Sterimol/L: 23.6733 
 
 Surface and Volume Properties
  Accessible surface: 848.046  Positive charged surface: 487.541  Negative charged surface: 360.505  Volume: 481.75
  Hydrophobic surface: 650.665  Hydrophilic surface: 197.381
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.