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


CHEMBRIDGE-ZINC00315236

 MMsINC code: MMs00607369
Type: Neutral
Formula: C12H18FN4S+
SMILES:   S=C(Nc1cc(F)ccc1)NN1CC[NH+](CC1)C
InChI:   InChI=1/C12H17FN4S/c1-16-5-7-17(8-6-16)15-12(18)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8H2,1H3,(H2,14,15,18)/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)=58.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.368 g/mol  logS: -2.55345  SlogP: -0.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753451  Sterimol/B1: 3.08654  Sterimol/B2: 3.59243  Sterimol/B3: 3.59392
  Sterimol/B4: 7.32237  Sterimol/L: 14.6132 
 
 Surface and Volume Properties
  Accessible surface: 502.791  Positive charged surface: 336.918  Negative charged surface: 165.873  Volume: 260
  Hydrophobic surface: 371.468  Hydrophilic surface: 131.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules


MMs00607370
CHEMBRIDGE-ZINC00315236