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


ENAMINE-ZINC06851133

 MMsINC code: MMs01706183
Type: Neutral
Formula: C20H19N3O3S
SMILES:   s1cc(nc1C)-c1cc(NC(=O)C2CC(=O)N(C2)Cc2occc2)ccc1
InChI:   InChI=1/C20H19N3O3S/c1-13-21-18(12-27-13)14-4-2-5-16(8-14)22-20(25)15-9-19(24)23(10-15)11-17-6-3-7-26-17/h2-8,12,15H,9-11H2,1H3,(H,22,25)/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)=63.7146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.21736  SlogP: 3.96512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407045  Sterimol/B1: 2.11617  Sterimol/B2: 3.49634  Sterimol/B3: 3.65954
  Sterimol/B4: 9.76962  Sterimol/L: 18.1867 
 
 Surface and Volume Properties
  Accessible surface: 654.012  Positive charged surface: 361.23  Negative charged surface: 292.782  Volume: 352.375
  Hydrophobic surface: 558.357  Hydrophilic surface: 95.655
 
 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.