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


ENAMINE-ZINC06087463

 MMsINC code: MMs01655756
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(C(C)C)C(C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H25N3O2S/c1-13(2)24(14(3)4)18(25)10-23-12-22-20-19(21(23)26)17(11-27-20)16-8-6-15(5)7-9-16/h6-9,11-14H,10H2,1-5H3

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)=71.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -6.22247  SlogP: 4.48452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11635  Sterimol/B1: 2.21787  Sterimol/B2: 3.90382  Sterimol/B3: 4.45722
  Sterimol/B4: 10.0069  Sterimol/L: 15.2125 
 
 Surface and Volume Properties
  Accessible surface: 647.188  Positive charged surface: 385.232  Negative charged surface: 261.956  Volume: 375.125
  Hydrophobic surface: 509.786  Hydrophilic surface: 137.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.