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


CHEMBRIDGE-ZINC04811368

 MMsINC code: MMs00789837
Type: Neutral
Formula: C19H15FN4O2S
SMILES:   S1C=2N(N=C1CCC)C(=N)\C(=C/c1oc(cc1)-c1ccc(F)cc1)\C(=O)N=2
InChI:   InChI=1/C19H15FN4O2S/c1-2-3-16-23-24-17(21)14(18(25)22-19(24)27-16)10-13-8-9-15(26-13)11-4-6-12(20)7-5-11/h4-10,21H,2-3H2,1H3/b14-10-,21-17-

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)=84.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.419 g/mol  logS: -7.52047  SlogP: 4.50497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240399  Sterimol/B1: 2.33883  Sterimol/B2: 4.39964  Sterimol/B3: 4.54808
  Sterimol/B4: 5.93564  Sterimol/L: 19.4496 
 
 Surface and Volume Properties
  Accessible surface: 622.683  Positive charged surface: 329.672  Negative charged surface: 293.011  Volume: 336.75
  Hydrophobic surface: 431.979  Hydrophilic surface: 190.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.