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


KEYORGANICS-ZINC01392714

 MMsINC code: MMs02100853
Type: Neutral
Formula: C15H11FN2S2
SMILES:   S(c1ccc(F)cc1)c1nc(SC)nc2c1cccc2
InChI:   InChI=1/C15H11FN2S2/c1-19-15-17-13-5-3-2-4-12(13)14(18-15)20-11-8-6-10(16)7-9-11/h2-9H,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)=43.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.397 g/mol  logS: -7.20906  SlogP: 4.642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129898  Sterimol/B1: 2.47062  Sterimol/B2: 3.54051  Sterimol/B3: 4.4427
  Sterimol/B4: 8.42535  Sterimol/L: 13.1516 
 
 Surface and Volume Properties
  Accessible surface: 499.683  Positive charged surface: 222.213  Negative charged surface: 274.54  Volume: 267.75
  Hydrophobic surface: 389.836  Hydrophilic surface: 109.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.