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


NCID-ZINC05580829

 MMsINC code: MMs02477860
Type: Neutral
Formula: C28H28N4O5S
SMILES:   s1cccc1-c1nc2c(nc1Nc1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O)ccc
c2
InChI:   InChI=1/C28H28N4O5S/c1-3-36-24(33)16-15-22(28(35)37-4-2)32-27(34)18-11-13-19(14-12-18)29-26-25(23-10-7-17-38-23)30-20-8-5-6-9-21(20)31-26/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,29,31)(H,32,34)/t22-/m0/s1

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)=142.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.621 g/mol  logS: -6.33397  SlogP: 5.1067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157423  Sterimol/B1: 2.08961  Sterimol/B2: 5.88696  Sterimol/B3: 6.48395
  Sterimol/B4: 13.086  Sterimol/L: 20.0743 
 
 Surface and Volume Properties
  Accessible surface: 900.967  Positive charged surface: 536.329  Negative charged surface: 364.638  Volume: 495.125
  Hydrophobic surface: 715.771  Hydrophilic surface: 185.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.