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


COMGENEX-ZINC05097363

 MMsINC code: MMs01175105
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CCCC)CC)CCC(C)C
InChI:   InChI=1/C18H31N3O2S/c1-5-7-8-15(6-2)17(23)21(11-9-14(3)4)13-16(22)20-18-19-10-12-24-18/h10,12,14-15H,5-9,11,13H2,1-4H3,(H,19,20,22)/t15-/m0/s1

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)=72.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.15612  SlogP: 4.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125897  Sterimol/B1: 2.39262  Sterimol/B2: 3.51447  Sterimol/B3: 4.33737
  Sterimol/B4: 11.6879  Sterimol/L: 15.9818 
 
 Surface and Volume Properties
  Accessible surface: 658.383  Positive charged surface: 452.643  Negative charged surface: 205.739  Volume: 363.875
  Hydrophobic surface: 492.271  Hydrophilic surface: 166.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.