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


IFLAB-ZINC02642282

 MMsINC code: MMs01992848
Type: Neutral
Formula: C12H7ClN2OS
SMILES:   Clc1cc(ccc1)C(=O)Nc1sccc1C#N
InChI:   InChI=1/C12H7ClN2OS/c13-10-3-1-2-8(6-10)11(16)15-12-9(7-14)4-5-17-12/h1-6H,(H,15,16)

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)=55.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.72 g/mol  logS: -4.4051  SlogP: 3.52548  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.23863e-07  Sterimol/B1: 2.17835  Sterimol/B2: 2.19165  Sterimol/B3: 2.92988
  Sterimol/B4: 6.24296  Sterimol/L: 13.6812 
 
 Surface and Volume Properties
  Accessible surface: 450.739  Positive charged surface: 172.249  Negative charged surface: 278.49  Volume: 224.375
  Hydrophobic surface: 346.61  Hydrophilic surface: 104.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.