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


PUBCHEM-ZINC06160439

 MMsINC code: MMs03571690
Type: Ionized
Formula: C7H15N4O2S+
SMILES:   S(=O)(=O)(N(C)C)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C7H14N4O2S/c1-11(2)14(12,13)10-4-3-7-5-8-6-9-7/h5-6,10H,3-4H2,1-2H3,(H,8,9)/p+1

Download   format file 
Drug Similarity  |  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)=-33.4949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.289 g/mol  logS: 0.26601  SlogP: -1.23273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966474  Sterimol/B1: 2.28576  Sterimol/B2: 3.58836  Sterimol/B3: 4.33846
  Sterimol/B4: 4.9766  Sterimol/L: 12.9148 
 
 Surface and Volume Properties
  Accessible surface: 423.517  Positive charged surface: 356.914  Negative charged surface: 66.6032  Volume: 198.125
  Hydrophobic surface: 228.355  Hydrophilic surface: 195.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03571689
PUBCHEM-ZINC06160439