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


CHEMSTAR-ZINC02412399

 MMsINC code: MMs01081227
Type: Neutral
Formula: C19H13ClN2O3S
SMILES:   Clc1ccc(cc1)/C(=C/c1oc(cc1)-c1ccc(S(=O)(=O)N)cc1)/C#N
InChI:   InChI=1/C19H13ClN2O3S/c20-16-5-1-13(2-6-16)15(12-21)11-17-7-10-19(25-17)14-3-8-18(9-4-14)26(22,23)24/h1-11H,(H2,22,23,24)/b15-11+

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)=48.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.843 g/mol  logS: -7.12677  SlogP: 4.31158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296725  Sterimol/B1: 2.88379  Sterimol/B2: 3.46898  Sterimol/B3: 3.53463
  Sterimol/B4: 5.8269  Sterimol/L: 19.9685 
 
 Surface and Volume Properties
  Accessible surface: 616.649  Positive charged surface: 267.926  Negative charged surface: 348.723  Volume: 332.75
  Hydrophobic surface: 433.079  Hydrophilic surface: 183.57
 
 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


MMs01081228
CHEMSTAR-ZINC02412399