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


IBS-ZINC04106805

 MMsINC code: MMs01880996
Type: Neutral
Formula: C19H14ClN3O3S
SMILES:   Clc1cc(NC(=O)CSc2ncnc3c2oc2c3cccc2)c(OC)cc1
InChI:   InChI=1/C19H14ClN3O3S/c1-25-15-7-6-11(20)8-13(15)23-16(24)9-27-19-18-17(21-10-22-19)12-4-2-3-5-14(12)26-18/h2-8,10H,9H2,1H3,(H,23,24)

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)=90.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.858 g/mol  logS: -7.66231  SlogP: 4.7688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101353  Sterimol/B1: 2.36424  Sterimol/B2: 3.09102  Sterimol/B3: 3.6462
  Sterimol/B4: 8.3333  Sterimol/L: 19.6359 
 
 Surface and Volume Properties
  Accessible surface: 646.783  Positive charged surface: 381.27  Negative charged surface: 259.846  Volume: 344
  Hydrophobic surface: 488.748  Hydrophilic surface: 158.035
 
 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.