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


CHEMDIV-ZINC02948669

 MMsINC code: MMs00896895
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1cc(ccc1)CSc1nc(NCc2occc2)c2c(n1)cccc2
InChI:   InChI=1/C20H16ClN3OS/c21-15-6-3-5-14(11-15)13-26-20-23-18-9-2-1-8-17(18)19(24-20)22-12-16-7-4-10-25-16/h1-11H,12-13H2,(H,22,23,24)

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)=49.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -7.88694  SlogP: 6.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476505  Sterimol/B1: 3.07299  Sterimol/B2: 3.69547  Sterimol/B3: 4.66348
  Sterimol/B4: 8.61852  Sterimol/L: 18.538 
 
 Surface and Volume Properties
  Accessible surface: 663.829  Positive charged surface: 314.56  Negative charged surface: 343.734  Volume: 350.5
  Hydrophobic surface: 566.926  Hydrophilic surface: 96.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.