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


ENAMINE-ZINC03404025

 MMsINC code: MMs01421511
Type: Neutral
Formula: C20H19N3O2S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C20H19N3O2S/c1-14-13-26-20(21-14)23-19(25)17(12-15-8-4-2-5-9-15)22-18(24)16-10-6-3-7-11-16/h2-11,13,17H,12H2,1H3,(H,22,24)(H,21,23,25)/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)=94.3251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -5.14157  SlogP: 3.43129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378767  Sterimol/B1: 2.90699  Sterimol/B2: 3.5388  Sterimol/B3: 5.79962
  Sterimol/B4: 6.43248  Sterimol/L: 17.5893 
 
 Surface and Volume Properties
  Accessible surface: 625.134  Positive charged surface: 349.85  Negative charged surface: 275.284  Volume: 344.5
  Hydrophobic surface: 540.07  Hydrophilic surface: 85.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.