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


PEAKDALE-ZINC01506179

 MMsINC code: MMs02613962
Type: Neutral
Formula: C27H28N6O4S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCC(CC2)C(OCC)=O)-c2cccnc2)CC1)c1cc
(ccc1)C#N
InChI:   InChI=1/C27H28N6O4S/c1-2-37-27(34)20-8-12-32(13-9-20)26-23-18-33(38(35,36)22-7-3-5-19(15-22)16-28)14-10-24(23)30-25(31-26)21-6-4-11-29-17-21/h3-7,11,15,17,20H,2,8-10,12-14,18H2,1H3

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)=92.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.625 g/mol  logS: -5.36735  SlogP: 3.20315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681087  Sterimol/B1: 2.47391  Sterimol/B2: 3.05858  Sterimol/B3: 5.25009
  Sterimol/B4: 14.4707  Sterimol/L: 19.6814 
 
 Surface and Volume Properties
  Accessible surface: 843.161  Positive charged surface: 554.981  Negative charged surface: 282.784  Volume: 486.5
  Hydrophobic surface: 611.153  Hydrophilic surface: 232.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.