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


COMGENEX-ZINC04572865

 MMsINC code: MMs01147961
Type: Neutral
Formula: C16H26ClN3O2S
SMILES:   ClCC(C(=O)N(Cc1scc(n1)C(=O)NCCC)CCC)(C)C
InChI:   InChI=1/C16H26ClN3O2S/c1-5-7-18-14(21)12-10-23-13(19-12)9-20(8-6-2)15(22)16(3,4)11-17/h10H,5-9,11H2,1-4H3,(H,18,21)

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)=98.4044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.922 g/mol  logS: -2.53422  SlogP: 3.5529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0657103  Sterimol/B1: 3.45083  Sterimol/B2: 4.0027  Sterimol/B3: 5.13368
  Sterimol/B4: 6.9894  Sterimol/L: 17.0093 
 
 Surface and Volume Properties
  Accessible surface: 628.009  Positive charged surface: 383.878  Negative charged surface: 244.131  Volume: 341.875
  Hydrophobic surface: 422.659  Hydrophilic surface: 205.35
 
 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.