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


IBS-ZINC05150594

 MMsINC code: MMs01924698
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2nc(nc3c2oc2c3cccc2)C)ccc1C
InChI:   InChI=1/C20H16ClN3O2S/c1-11-7-8-13(9-15(11)21)24-17(25)10-27-20-19-18(22-12(2)23-20)14-5-3-4-6-16(14)26-19/h3-9H,10H2,1-2H3,(H,24,25)

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)=80.7828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -7.76469  SlogP: 5.37704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103351  Sterimol/B1: 2.65976  Sterimol/B2: 3.49593  Sterimol/B3: 3.90907
  Sterimol/B4: 7.19216  Sterimol/L: 20.7199 
 
 Surface and Volume Properties
  Accessible surface: 662.646  Positive charged surface: 358.091  Negative charged surface: 298.685  Volume: 354
  Hydrophobic surface: 539.024  Hydrophilic surface: 123.622
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.