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


OTAVA-ZINC05374390

 MMsINC code: MMs02594494
Type: Neutral
Formula: C16H10FN3O2S
SMILES:   S1\C(=C/c2cccnc2)\C(=O)N=C1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C16H10FN3O2S/c17-12-5-3-11(4-6-12)14(21)19-16-20-15(22)13(23-16)8-10-2-1-7-18-9-10/h1-9H,(H,19,20,21,22)/b13-8-

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)=97.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.339 g/mol  logS: -4.37748  SlogP: 2.621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00389337  Sterimol/B1: 2.10451  Sterimol/B2: 2.4617  Sterimol/B3: 2.896
  Sterimol/B4: 7.32964  Sterimol/L: 17.5963 
 
 Surface and Volume Properties
  Accessible surface: 540.273  Positive charged surface: 285.578  Negative charged surface: 254.694  Volume: 278.625
  Hydrophobic surface: 377.893  Hydrophilic surface: 162.38
 
 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.