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


ENAMINE-ZINC06543511

 MMsINC code: MMs01669922
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1c2cc(NC(=O)C3CC(=O)N(C3)CCc3ccccc3)ccc2nc1C
InChI:   InChI=1/C21H21N3O2S/c1-14-22-18-8-7-17(12-19(18)27-14)23-21(26)16-11-20(25)24(13-16)10-9-15-5-3-2-4-6-15/h2-8,12,16H,9-11,13H2,1H3,(H,23,26)/t16-/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)=66.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -3.94756  SlogP: 3.63439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291555  Sterimol/B1: 2.5248  Sterimol/B2: 2.71651  Sterimol/B3: 3.99116
  Sterimol/B4: 7.71293  Sterimol/L: 21.1946 
 
 Surface and Volume Properties
  Accessible surface: 662.502  Positive charged surface: 393.882  Negative charged surface: 268.621  Volume: 360.75
  Hydrophobic surface: 568.152  Hydrophilic surface: 94.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.