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


COMGENEX-ZINC00740845

 MMsINC code: MMs01126363
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(C)C)CC(C)C)-c1ccccc1
InChI:   InChI=1/C19H25N3O2S/c1-13(2)10-22(18(24)14(3)4)11-17(23)21-19-20-16(12-25-19)15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,20,21,23)

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)=78.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.66175  SlogP: 3.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706484  Sterimol/B1: 3.69643  Sterimol/B2: 4.42084  Sterimol/B3: 4.66202
  Sterimol/B4: 6.99661  Sterimol/L: 18.4928 
 
 Surface and Volume Properties
  Accessible surface: 642.619  Positive charged surface: 389.882  Negative charged surface: 252.737  Volume: 355.125
  Hydrophobic surface: 493.79  Hydrophilic surface: 148.829
 
 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.