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


CHEMBRIDGE-ZINC01143161

 MMsINC code: MMs00670552
Type: Neutral
Formula: C21H20ClN3O2S
SMILES:   Clc1cccc(NC(=O)c2sc3nc4CC(CC(=O)c4cc3c2N)(C)C)c1C
InChI:   InChI=1/C21H20ClN3O2S/c1-10-13(22)5-4-6-14(10)24-19(27)18-17(23)12-7-11-15(25-20(12)28-18)8-21(2,3)9-16(11)26/h4-7H,8-9,23H2,1-3H3,(H,24,27)

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)=104.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -6.88605  SlogP: 5.24769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238446  Sterimol/B1: 2.07462  Sterimol/B2: 3.12058  Sterimol/B3: 3.71726
  Sterimol/B4: 7.14875  Sterimol/L: 19.6576 
 
 Surface and Volume Properties
  Accessible surface: 638.871  Positive charged surface: 336.224  Negative charged surface: 297.261  Volume: 365.875
  Hydrophobic surface: 475.358  Hydrophilic surface: 163.513
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.