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


ENAMINE-ZINC03265795

 MMsINC code: MMs01339564
Type: Neutral
Formula: C27H29NO6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CCC(OCC(=O)c1cc2c(cc(OC)cc2)cc1
)=O
InChI:   InChI=1/C27H29NO6S/c1-33-24-11-10-21-17-23(9-8-22(21)18-24)26(29)19-34-27(30)14-7-20-5-12-25(13-6-20)35(31,32)28-15-3-2-4-16-28/h5-6,8-13,17-18H,2-4,7,14-16,19H2,1H3

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)=84.6545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.596 g/mol  logS: -6.40522  SlogP: 4.38167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0164635  Sterimol/B1: 3.62325  Sterimol/B2: 3.62674  Sterimol/B3: 3.8122
  Sterimol/B4: 4.55222  Sterimol/L: 28.8068 
 
 Surface and Volume Properties
  Accessible surface: 829.193  Positive charged surface: 519.511  Negative charged surface: 297.754  Volume: 463.875
  Hydrophobic surface: 688.685  Hydrophilic surface: 140.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.