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


IBS-ZINC05309073

 MMsINC code: MMs01938080
Type: Neutral
Formula: C21H19ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)c2c3c([nH]c2C)cccc3)n1CC
InChI:   InChI=1/C21H19ClN4OS/c1-3-26-20(14-8-10-15(22)11-9-14)24-25-21(26)28-12-18(27)19-13(2)23-17-7-5-4-6-16(17)19/h4-11,23H,3,12H2,1-2H3

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)=91.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.929 g/mol  logS: -7.95023  SlogP: 5.64952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632584  Sterimol/B1: 2.28494  Sterimol/B2: 2.7805  Sterimol/B3: 5.17864
  Sterimol/B4: 7.20122  Sterimol/L: 20.428 
 
 Surface and Volume Properties
  Accessible surface: 669.157  Positive charged surface: 330.09  Negative charged surface: 334.138  Volume: 375.375
  Hydrophobic surface: 531.321  Hydrophilic surface: 137.836
 
 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.