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


PUBCHEM-ZINC04209318

 MMsINC code: MMs03100136
Type: Neutral
Formula: C18H13ClN2O3S
SMILES:   Clc1c2c(sc1C(Oc1cc(ccc1)\C=N\NC(=O)C)=O)cccc2
InChI:   InChI=1/C18H13ClN2O3S/c1-11(22)21-20-10-12-5-4-6-13(9-12)24-18(23)17-16(19)14-7-2-3-8-15(14)25-17/h2-10H,1H3,(H,21,22)/b20-10+

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)=97.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.832 g/mol  logS: -6.27931  SlogP: 4.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290318  Sterimol/B1: 2.30877  Sterimol/B2: 3.60512  Sterimol/B3: 4.55071
  Sterimol/B4: 7.64113  Sterimol/L: 20.5987 
 
 Surface and Volume Properties
  Accessible surface: 629.02  Positive charged surface: 305.789  Negative charged surface: 317.417  Volume: 324.625
  Hydrophobic surface: 514.035  Hydrophilic surface: 114.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.