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


ENAMINE-ZINC03371725

 MMsINC code: MMs01402252
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)c1cc(NC(=O)c2occc2)c(cc1)C)C
InChI:   InChI=1/C21H17N3O3S/c1-12-5-8-15-18(10-12)28-21(23-15)24-19(25)14-7-6-13(2)16(11-14)22-20(26)17-4-3-9-27-17/h3-11H,1-2H3,(H,22,26)(H,23,24,25)

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)=87.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -6.99767  SlogP: 5.01074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00533023  Sterimol/B1: 2.54172  Sterimol/B2: 2.57785  Sterimol/B3: 5.20717
  Sterimol/B4: 6.90518  Sterimol/L: 20.5105 
 
 Surface and Volume Properties
  Accessible surface: 670.699  Positive charged surface: 346.917  Negative charged surface: 323.782  Volume: 358.875
  Hydrophobic surface: 555.562  Hydrophilic surface: 115.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.