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


CHEMBRIDGE-ZINC02300256

 MMsINC code: MMs00706579
Type: Neutral
Formula: C18H13ClN2O2S
SMILES:   Clc1cc(\C=C\2/Sc3n(c4c(n3)cccc4)C/2=O)c(OCC)cc1
InChI:   InChI=1/C18H13ClN2O2S/c1-2-23-15-8-7-12(19)9-11(15)10-16-17(22)21-14-6-4-3-5-13(14)20-18(21)24-16/h3-10H,2H2,1H3/b16-10-

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)=107.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.833 g/mol  logS: -6.71332  SlogP: 4.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117184  Sterimol/B1: 1.969  Sterimol/B2: 2.3366  Sterimol/B3: 2.79622
  Sterimol/B4: 9.64728  Sterimol/L: 17.071 
 
 Surface and Volume Properties
  Accessible surface: 575.307  Positive charged surface: 281.747  Negative charged surface: 293.56  Volume: 311.625
  Hydrophobic surface: 471.85  Hydrophilic surface: 103.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.