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


IBS-ZINC02405590

 MMsINC code: MMs01853412
Type: Ionized
Formula: C14H25N2O3S-
SMILES:   S(CCC(NC(=O)NC1CCCCCCC1)C(=O)[O-])C
InChI:   InChI=1/C14H26N2O3S/c1-20-10-9-12(13(17)18)16-14(19)15-11-7-5-3-2-4-6-8-11/h11-12H,2-10H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t12-/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)=14.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.431 g/mol  logS: -3.55585  SlogP: 1.2701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.073043  Sterimol/B1: 2.35573  Sterimol/B2: 3.21401  Sterimol/B3: 3.50849
  Sterimol/B4: 9.12275  Sterimol/L: 14.1726 
 
 Surface and Volume Properties
  Accessible surface: 554.432  Positive charged surface: 368.805  Negative charged surface: 185.626  Volume: 298.625
  Hydrophobic surface: 383.019  Hydrophilic surface: 171.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs01853411
IBS-ZINC02405590