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


ENAMINE-ZINC03359426

 MMsINC code: MMs01394940
Type: Neutral
Formula: C20H17N3O2S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C(NC1=O)Cc1ccccc1
InChI:   InChI=1/C20H17N3O2S/c24-19-17(11-14-7-3-1-4-8-14)22-20(25)23(19)12-16-13-26-18(21-16)15-9-5-2-6-10-15/h1-10,13,17H,11-12H2,(H,22,25)/t17-/m0/s1

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)=45.9818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -5.33997  SlogP: 3.73957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10416  Sterimol/B1: 3.22176  Sterimol/B2: 3.34308  Sterimol/B3: 5.02823
  Sterimol/B4: 7.12198  Sterimol/L: 16.7989 
 
 Surface and Volume Properties
  Accessible surface: 610.188  Positive charged surface: 324.435  Negative charged surface: 285.753  Volume: 336.5
  Hydrophobic surface: 505.885  Hydrophilic surface: 104.303
 
 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.