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


NCID-ZINC06041856

 MMsINC code: MMs02520014
Type: Neutral
Formula: C27H28N2O3S
SMILES:   S(C)C=1Nc2c(n(cc2-c2ccccc2)Cc2ccccc2)C(=O)C=1CCCC(OCC)=O
InChI:   InChI=1/C27H28N2O3S/c1-3-32-23(30)16-10-15-21-26(31)25-24(28-27(21)33-2)22(20-13-8-5-9-14-20)18-29(25)17-19-11-6-4-7-12-19/h4-9,11-14,18H,3,10,15-17H2,1-2H3,(H,28,31)

Download   format file 
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)=79.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.598 g/mol  logS: -6.64931  SlogP: 6.386  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0858936  Sterimol/B1: 3.49889  Sterimol/B2: 4.94066  Sterimol/B3: 6.30907
  Sterimol/B4: 7.96651  Sterimol/L: 20.2665 
 
 Surface and Volume Properties
  Accessible surface: 776.047  Positive charged surface: 474.324  Negative charged surface: 301.723  Volume: 450.5
  Hydrophobic surface: 634.87  Hydrophilic surface: 141.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.