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


MAYBRIDGE-ZINC01040531

 MMsINC code: MMs02153769
Type: Neutral
Formula: C17H13Cl2NOS
SMILES:   Clc1ccc(NC(=O)Cc2sc3c(cc(Cl)cc3)c2C)cc1
InChI:   InChI=1/C17H13Cl2NOS/c1-10-14-8-12(19)4-7-15(14)22-16(10)9-17(21)20-13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,20,21)

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)=75.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.269 g/mol  logS: -6.69874  SlogP: 5.69769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907077  Sterimol/B1: 2.24403  Sterimol/B2: 3.39586  Sterimol/B3: 5.23416
  Sterimol/B4: 6.40454  Sterimol/L: 17.4077 
 
 Surface and Volume Properties
  Accessible surface: 572.659  Positive charged surface: 237.728  Negative charged surface: 330.168  Volume: 305.75
  Hydrophobic surface: 539.148  Hydrophilic surface: 33.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.