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


PUBCHEM-ZINC02604794

 MMsINC code: MMs02905811
Type: Ionized
Formula: C9H15N4O2S+
SMILES:   s1ccnc1NC(=O)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C9H14N4O2S/c1-13(2)5-3-10-7(14)8(15)12-9-11-4-6-16-9/h4,6H,3,5H2,1-2H3,(H,10,14)(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)=25.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.311 g/mol  logS: -1.10441  SlogP: -1.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302939  Sterimol/B1: 2.55447  Sterimol/B2: 2.83127  Sterimol/B3: 3.33541
  Sterimol/B4: 4.67515  Sterimol/L: 16.2592 
 
 Surface and Volume Properties
  Accessible surface: 474.173  Positive charged surface: 347.976  Negative charged surface: 126.196  Volume: 225.125
  Hydrophobic surface: 284.891  Hydrophilic surface: 189.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02905810
PUBCHEM-ZINC02604794