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


COMGENEX-ZINC04877949

 MMsINC code: MMs01165591
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)CC(C)C
InChI:   InChI=1/C17H27N3O2S/c1-13(2)10-16(22)20(11-14-6-4-3-5-7-14)12-15(21)19-17-18-8-9-23-17/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,18,19,21)

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)=58.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.53886  SlogP: 3.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117003  Sterimol/B1: 2.52108  Sterimol/B2: 3.5627  Sterimol/B3: 4.25098
  Sterimol/B4: 9.94008  Sterimol/L: 15.4349 
 
 Surface and Volume Properties
  Accessible surface: 613.812  Positive charged surface: 431.592  Negative charged surface: 182.22  Volume: 332.875
  Hydrophobic surface: 488.695  Hydrophilic surface: 125.117
 
 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.