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


PUBCHEM-ZINC06505255

 MMsINC code: MMs03774351
Type: Ionized
Formula: C10H15N4O3S+
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)C[NH+]1CCCCC1
InChI:   InChI=1/C10H14N4O3S/c15-8(7-13-4-2-1-3-5-13)12-10-11-6-9(18-10)14(16)17/h6H,1-5,7H2,(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)=20.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.321 g/mol  logS: -2.78748  SlogP: 0.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543406  Sterimol/B1: 2.5356  Sterimol/B2: 2.734  Sterimol/B3: 4.05595
  Sterimol/B4: 4.5838  Sterimol/L: 16.1261 
 
 Surface and Volume Properties
  Accessible surface: 481.228  Positive charged surface: 306.788  Negative charged surface: 174.439  Volume: 235.5
  Hydrophobic surface: 310.339  Hydrophilic surface: 170.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03774350
PUBCHEM-ZINC06505255