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


CHEMDIV-ZINC02972417

 MMsINC code: MMs00900098
Type: Neutral
Formula: C20H14ClN3OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(ccc1C)-c1sc2ncccc2n1
InChI:   InChI=1/C20H14ClN3OS/c1-12-4-5-14(19-24-16-3-2-10-22-20(16)26-19)11-17(12)23-18(25)13-6-8-15(21)9-7-13/h2-11H,1H3,(H,23,25)

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)=104.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.871 g/mol  logS: -7.12676  SlogP: 5.57242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00935659  Sterimol/B1: 2.36936  Sterimol/B2: 2.49828  Sterimol/B3: 2.82538
  Sterimol/B4: 9.0727  Sterimol/L: 19.4957 
 
 Surface and Volume Properties
  Accessible surface: 622.453  Positive charged surface: 304.335  Negative charged surface: 318.119  Volume: 338.75
  Hydrophobic surface: 543.828  Hydrophilic surface: 78.625
 
 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.