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


ENAMINE-ZINC05485843

 MMsINC code: MMs01616826
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCC(C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O2S/c1-12(2)8-20-16(23)9-22-11-21-18-17(19(22)24)15(10-25-18)14-6-4-13(3)5-7-14/h4-7,10-12H,8-9H2,1-3H3,(H,20,23)

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)=53.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.75037  SlogP: 3.61132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521185  Sterimol/B1: 2.09165  Sterimol/B2: 3.22616  Sterimol/B3: 3.42995
  Sterimol/B4: 10.2066  Sterimol/L: 16.4694 
 
 Surface and Volume Properties
  Accessible surface: 628.67  Positive charged surface: 382.564  Negative charged surface: 246.106  Volume: 341
  Hydrophobic surface: 491.74  Hydrophilic surface: 136.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.