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


CHEMBRIDGE-ZINC01913474

 MMsINC code: MMs00699980
Type: Neutral
Formula: C21H16ClN3OS2
SMILES:   Clc1cccc(NC(=O)CSc2ncnc3sc(cc23)-c2ccccc2)c1C
InChI:   InChI=1/C21H16ClN3OS2/c1-13-16(22)8-5-9-17(13)25-19(26)11-27-20-15-10-18(14-6-3-2-4-7-14)28-21(15)24-12-23-20/h2-10,12H,11H2,1H3,(H,25,26)

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)=95.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.964 g/mol  logS: -9.1717  SlogP: 6.05092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121106  Sterimol/B1: 2.36741  Sterimol/B2: 3.79518  Sterimol/B3: 5.3015
  Sterimol/B4: 6.46091  Sterimol/L: 21.2 
 
 Surface and Volume Properties
  Accessible surface: 675.136  Positive charged surface: 332.118  Negative charged surface: 337.883  Volume: 376.125
  Hydrophobic surface: 542.566  Hydrophilic surface: 132.57
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.