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


ENAMINE-ZINC06087477

 MMsINC code: MMs01655764
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCCCC1C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H23N3O2S/c1-14-6-8-16(9-7-14)17-12-27-20-19(17)21(26)23(13-22-20)11-18(25)24-10-4-3-5-15(24)2/h6-9,12-13,15H,3-5,10-11H2,1-2H3/t15-/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)=85.4214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.99499  SlogP: 4.24012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895328  Sterimol/B1: 2.22409  Sterimol/B2: 3.69167  Sterimol/B3: 4.90478
  Sterimol/B4: 9.93123  Sterimol/L: 16.4882 
 
 Surface and Volume Properties
  Accessible surface: 629.495  Positive charged surface: 403.897  Negative charged surface: 225.599  Volume: 363.875
  Hydrophobic surface: 546.749  Hydrophilic surface: 82.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.