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


COMGENEX-ZINC04876127

 MMsINC code: MMs01165393
Type: Ionized
Formula: C14H23N4O2S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CC1)CC[NH+](C)C)C
InChI:   InChI=1/C14H22N4O2S/c1-10-9-21-14(15-10)16-12(19)8-18(7-6-17(2)3)13(20)11-4-5-11/h9,11H,4-8H2,1-3H3,(H,15,16,19)/p+1

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)=41.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.43 g/mol  logS: -1.62067  SlogP: -0.22688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569391  Sterimol/B1: 2.47929  Sterimol/B2: 3.18521  Sterimol/B3: 4.32184
  Sterimol/B4: 7.80563  Sterimol/L: 17.4584 
 
 Surface and Volume Properties
  Accessible surface: 585.853  Positive charged surface: 420.348  Negative charged surface: 165.505  Volume: 307.625
  Hydrophobic surface: 408.629  Hydrophilic surface: 177.224
 
 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:  
   
Parent related molecule:


MMs01165392
COMGENEX-ZINC04876127