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


MAYBRIDGE-ZINC01041709

 MMsINC code: MMs02154303
Type: Neutral
Formula: C15H13ClN2O2S
SMILES:   Clc1cccc(\N=C\2/SCC(=O)N/2Cc2occc2)c1C
InChI:   InChI=1/C15H13ClN2O2S/c1-10-12(16)5-2-6-13(10)17-15-18(14(19)9-21-15)8-11-4-3-7-20-11/h2-7H,8-9H2,1H3/b17-15-

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)=29.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.8 g/mol  logS: -5.57397  SlogP: 4.27092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216017  Sterimol/B1: 2.05937  Sterimol/B2: 4.17795  Sterimol/B3: 6.40451
  Sterimol/B4: 6.70321  Sterimol/L: 14.3242 
 
 Surface and Volume Properties
  Accessible surface: 530.234  Positive charged surface: 264.233  Negative charged surface: 266  Volume: 280.375
  Hydrophobic surface: 445.603  Hydrophilic surface: 84.631
 
 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.