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


CHEMBLOCK-ZINC02491313

 MMsINC code: MMs00532123
Type: Neutral
Formula: C7H10FN3OS
SMILES:   S(C)c1nc(NCCO)c(F)cn1
InChI:   InChI=1/C7H10FN3OS/c1-13-7-10-4-5(8)6(11-7)9-2-3-12/h4,12H,2-3H2,1H3,(H,9,10,11)

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)=21.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.11104  SlogP: 0.7418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290599  Sterimol/B1: 2.63264  Sterimol/B2: 2.68815  Sterimol/B3: 2.92341
  Sterimol/B4: 5.57127  Sterimol/L: 13.2125 
 
 Surface and Volume Properties
  Accessible surface: 403.656  Positive charged surface: 276.326  Negative charged surface: 127.331  Volume: 177.125
  Hydrophobic surface: 259.275  Hydrophilic surface: 144.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.