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


IFLAB-ZINC02722849

 MMsINC code: MMs02002218
Type: Ionized
Formula: C17H19N4O3S+
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C17H18N4O3S/c22-15(18-4-6-20-7-9-24-10-8-20)13-11-12-16(25-13)19-14-3-1-2-5-21(14)17(12)23/h1-3,5,11H,4,6-10H2,(H,18,22)/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)=60.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -3.44173  SlogP: -0.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184476  Sterimol/B1: 2.95468  Sterimol/B2: 3.19434  Sterimol/B3: 3.63933
  Sterimol/B4: 5.21969  Sterimol/L: 19.9264 
 
 Surface and Volume Properties
  Accessible surface: 604.237  Positive charged surface: 388.779  Negative charged surface: 215.459  Volume: 324.625
  Hydrophobic surface: 455.942  Hydrophilic surface: 148.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02002217
IFLAB-ZINC02722849