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


COMGENEX-ZINC05073502

 MMsINC code: MMs01172754
Type: Ionized
Formula: C16H29N4O2S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC(C)(C)C)CC[NH+](C)C)C
InChI:   InChI=1/C16H28N4O2S/c1-12-11-23-15(17-12)18-13(21)10-20(8-7-19(5)6)14(22)9-16(2,3)4/h11H,7-10H2,1-6H3,(H,17,18,21)/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)=49.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.5 g/mol  logS: -3.0666  SlogP: 0.79932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790013  Sterimol/B1: 2.51879  Sterimol/B2: 3.86911  Sterimol/B3: 4.33196
  Sterimol/B4: 8.60405  Sterimol/L: 17.4505 
 
 Surface and Volume Properties
  Accessible surface: 656.514  Positive charged surface: 482.796  Negative charged surface: 173.718  Volume: 351.375
  Hydrophobic surface: 466.578  Hydrophilic surface: 189.936
 
 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:


MMs01172753
COMGENEX-ZINC05073502