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


ENAMINE-ZINC06880683

 MMsINC code: MMs01709006
Type: Neutral
Formula: C18H27N4O3S+
SMILES:   s1c(ccc1C)C([NH+]1CCOCC1)C=1C(=O)NC(=O)N(CC(C)C)C=1N
InChI:   InChI=1/C18H26N4O3S/c1-11(2)10-22-16(19)14(17(23)20-18(22)24)15(13-5-4-12(3)26-13)21-6-8-25-9-7-21/h4-5,11,15H,6-10,19H2,1-3H3,(H,20,23,24)/p+1/t15-/m1/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)=2.93697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -3.14646  SlogP: 0.48632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159053  Sterimol/B1: 2.37189  Sterimol/B2: 3.43406  Sterimol/B3: 5.14931
  Sterimol/B4: 10.5783  Sterimol/L: 15.3155 
 
 Surface and Volume Properties
  Accessible surface: 617.25  Positive charged surface: 446.663  Negative charged surface: 170.587  Volume: 361.125
  Hydrophobic surface: 445.519  Hydrophilic surface: 171.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01709007
ENAMINE-ZINC06880683