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


ENAMINE-ZINC03455276

 MMsINC code: MMs01453605
Type: Neutral
Formula: C21H26N4O2S
SMILES:   s1c2c(nc1C1N(CCC1)CN1C(=O)C3(NC1=O)CCC(CC3)C)cccc2
InChI:   InChI=1/C21H26N4O2S/c1-14-8-10-21(11-9-14)19(26)25(20(27)23-21)13-24-12-4-6-16(24)18-22-15-5-2-3-7-17(15)28-18/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H,23,27)/t14-,16-,21+/m0/s1

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)=93.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -4.46145  SlogP: 3.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07618  Sterimol/B1: 3.83101  Sterimol/B2: 4.12272  Sterimol/B3: 4.75346
  Sterimol/B4: 7.1698  Sterimol/L: 16.9877 
 
 Surface and Volume Properties
  Accessible surface: 641.979  Positive charged surface: 420.34  Negative charged surface: 221.639  Volume: 371
  Hydrophobic surface: 521.899  Hydrophilic surface: 120.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.