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


IFLAB-ZINC05146550

 MMsINC code: MMs02072490
Type: Neutral
Formula: C20H15ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nc2SC=C(n2c1)CC(=O)Nc1ccccc1C(=O)N
InChI:   InChI=1/C20H15ClN4O2S/c21-13-7-5-12(6-8-13)17-10-25-14(11-28-20(25)24-17)9-18(26)23-16-4-2-1-3-15(16)19(22)27/h1-8,10-11H,9H2,(H2,22,27)(H,23,26)

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)=101.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.885 g/mol  logS: -6.65744  SlogP: 4.2353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073931  Sterimol/B1: 2.50675  Sterimol/B2: 3.04947  Sterimol/B3: 4.98025
  Sterimol/B4: 8.74256  Sterimol/L: 18.0008 
 
 Surface and Volume Properties
  Accessible surface: 647.458  Positive charged surface: 306.082  Negative charged surface: 341.376  Volume: 355.75
  Hydrophobic surface: 492.065  Hydrophilic surface: 155.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.