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


ENAMINE-ZINC04546722

 MMsINC code: MMs01546485
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C21H20N2O3S/c1-13(26-21(25)15-9-10-18-19(11-15)27-12-22-18)20(24)23-17-8-4-6-14-5-2-3-7-16(14)17/h2-3,5,7,9-13,17H,4,6,8H2,1H3,(H,23,24)/t13-,17+/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)=82.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.62026  SlogP: 4.13087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507993  Sterimol/B1: 1.969  Sterimol/B2: 3.19237  Sterimol/B3: 4.68653
  Sterimol/B4: 8.85579  Sterimol/L: 19.1737 
 
 Surface and Volume Properties
  Accessible surface: 640.237  Positive charged surface: 377.633  Negative charged surface: 262.604  Volume: 354.625
  Hydrophobic surface: 506.044  Hydrophilic surface: 134.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.