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


CHEMBRIDGE-ZINC01216218

 MMsINC code: MMs00689442
Type: Neutral
Formula: C20H27N4O2S+
SMILES:   s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOC(=O)C12CC(CC1)CC2
InChI:   InChI=1/C20H27N4O2S/c1-13-17(5-8-26-19(25)20-6-3-15(9-20)4-7-20)27-12-24(13)11-16-10-22-14(2)23-18(16)21/h10,12,15H,3-9,11H2,1-2H3,(H2,21,22,23)/q+1/t15-,20-

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)=80.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.528 g/mol  logS: -3.68308  SlogP: 3.00531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451101  Sterimol/B1: 2.59181  Sterimol/B2: 4.37276  Sterimol/B3: 4.69849
  Sterimol/B4: 5.28418  Sterimol/L: 19.9909 
 
 Surface and Volume Properties
  Accessible surface: 667.316  Positive charged surface: 474.939  Negative charged surface: 192.377  Volume: 375.625
  Hydrophobic surface: 526.488  Hydrophilic surface: 140.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.