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


IFLAB-ZINC04479895

 MMsINC code: MMs02053414
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1ccccc1C(=O)Nc1sc2cc(OC)c(OC)cc2n1
InChI:   InChI=1/C16H13ClN2O3S/c1-21-12-7-11-14(8-13(12)22-2)23-16(18-11)19-15(20)9-5-3-4-6-10(9)17/h3-8H,1-2H3,(H,18,19,20)

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)=91.4624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -5.47677  SlogP: 4.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00429284  Sterimol/B1: 2.19807  Sterimol/B2: 2.37338  Sterimol/B3: 2.38183
  Sterimol/B4: 7.69089  Sterimol/L: 17.9757 
 
 Surface and Volume Properties
  Accessible surface: 574.49  Positive charged surface: 339.093  Negative charged surface: 235.397  Volume: 299.75
  Hydrophobic surface: 495.636  Hydrophilic surface: 78.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.