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


ENAMINE-ZINC03299750

 MMsINC code: MMs01357888
Type: Neutral
Formula: C19H17N3O4S
SMILES:   s1cccc1C(=O)N1CCCC1C(OCC(=O)Nc1ccccc1C#N)=O
InChI:   InChI=1/C19H17N3O4S/c20-11-13-5-1-2-6-14(13)21-17(23)12-26-19(25)15-7-3-9-22(15)18(24)16-8-4-10-27-16/h1-2,4-6,8,10,15H,3,7,9,12H2,(H,21,23)/t15-/m1/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)=115.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -4.5396  SlogP: 2.40628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545198  Sterimol/B1: 3.25316  Sterimol/B2: 5.04122  Sterimol/B3: 5.10191
  Sterimol/B4: 6.14029  Sterimol/L: 19.8099 
 
 Surface and Volume Properties
  Accessible surface: 644.907  Positive charged surface: 355.726  Negative charged surface: 289.182  Volume: 343.25
  Hydrophobic surface: 479.966  Hydrophilic surface: 164.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.