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


COMGENEX-ZINC04423838

 MMsINC code: MMs01138983
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cc(nc1CN(C(C)(C)C)C(=O)NCc1ccccc1)C(OCC)=O
InChI:   InChI=1/C19H25N3O3S/c1-5-25-17(23)15-13-26-16(21-15)12-22(19(2,3)4)18(24)20-11-14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H,20,24)

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)=74.5928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -3.57908  SlogP: 4.3629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123394  Sterimol/B1: 2.12938  Sterimol/B2: 4.40822  Sterimol/B3: 4.95886
  Sterimol/B4: 7.7121  Sterimol/L: 17.7077 
 
 Surface and Volume Properties
  Accessible surface: 655.155  Positive charged surface: 399.756  Negative charged surface: 255.399  Volume: 360
  Hydrophobic surface: 505.311  Hydrophilic surface: 149.844
 
 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.