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


ENAMINE-ZINC03200000

 MMsINC code: MMs01303998
Type: Ionized
Formula: C10H17N4OS+
SMILES:   s1ccnc1NC(=O)CN1CC[NH+](CC1)C
InChI:   InChI=1/C10H16N4OS/c1-13-3-5-14(6-4-13)8-9(15)12-10-11-2-7-16-10/h2,7H,3-6,8H2,1H3,(H,11,12,15)/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)=55.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.339 g/mol  logS: -0.97857  SlogP: -1.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397132  Sterimol/B1: 2.73081  Sterimol/B2: 3.11476  Sterimol/B3: 3.21117
  Sterimol/B4: 4.57283  Sterimol/L: 15.9522 
 
 Surface and Volume Properties
  Accessible surface: 470.617  Positive charged surface: 368.4  Negative charged surface: 102.217  Volume: 234.5
  Hydrophobic surface: 345.425  Hydrophilic surface: 125.192
 
 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:


MMs01303997
ENAMINE-ZINC03200000