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


KEYORGANICS-ZINC01394931

 MMsINC code: MMs02102401
Type: Neutral
Formula: C14H10ClF2N3O2S
SMILES:   ClC(F)(F)C=1n2ncc(S(=O)(=O)c3ccccc3)c2N=C(C=1)C
InChI:   InChI=1/C14H10ClF2N3O2S/c1-9-7-12(14(15,16)17)20-13(19-9)11(8-18-20)23(21,22)10-5-3-2-4-6-10/h2-8H,1H3

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)=60.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.768 g/mol  logS: -4.69853  SlogP: 3.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138525  Sterimol/B1: 1.99003  Sterimol/B2: 4.02677  Sterimol/B3: 4.28874
  Sterimol/B4: 8.26532  Sterimol/L: 13.3386 
 
 Surface and Volume Properties
  Accessible surface: 519.051  Positive charged surface: 203.19  Negative charged surface: 315.861  Volume: 277.75
  Hydrophobic surface: 320.928  Hydrophilic surface: 198.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.