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


IBS-ZINC02405590

 MMsINC code: MMs01853411
Type: Neutral
Formula: C14H26N2O3S
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)/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)=63.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.439 g/mol  logS: -3.2954  SlogP: 2.6048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721861  Sterimol/B1: 1.969  Sterimol/B2: 3.47588  Sterimol/B3: 3.67336
  Sterimol/B4: 8.92433  Sterimol/L: 15.3026 
 
 Surface and Volume Properties
  Accessible surface: 570.754  Positive charged surface: 386.612  Negative charged surface: 184.143  Volume: 296.625
  Hydrophobic surface: 397.862  Hydrophilic surface: 172.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01853412
IBS-ZINC02405590