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


CHEMDIV-ZINC06938152

MMsINC code: MMs01065342

Type: Neutral
Formula: C20H19N3OS
SMILES:   S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C20H19N3OS/c1-14(15-9-5-3-6-10-15)22-19(24)17-13-21-20(25-2)23-18(17)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,22,24)/t14-/m0/s1

Download   format file 
Drug Similarity  |  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)=77.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -6.5473  SlogP: 4.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831081  Sterimol/B1: 2.04575  Sterimol/B2: 5.40893  Sterimol/B3: 5.41871
  Sterimol/B4: 8.49313  Sterimol/L: 15.053 
 
 Surface and Volume Properties
  Accessible surface: 618.416  Positive charged surface: 355.443  Negative charged surface: 261.105  Volume: 338.875
  Hydrophobic surface: 519.477  Hydrophilic surface: 98.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.