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


NCID-ZINC05501167

 MMsINC code: MMs02468726
Type: Ionized
Formula: C16H29O3S-
SMILES:   S1C(CCCCCCCC(=O)[O-])C1CCCCCCO
InChI:   InChI=1/C16H30O3S/c17-13-9-5-4-7-11-15-14(20-15)10-6-2-1-3-8-12-16(18)19/h14-15,17H,1-13H2,(H,18,19)/p-1/t14-,15-/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)=16.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.471 g/mol  logS: -4.1402  SlogP: 2.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156809  Sterimol/B1: 2.95226  Sterimol/B2: 3.15735  Sterimol/B3: 3.30627
  Sterimol/B4: 3.47468  Sterimol/L: 24.8145 
 
 Surface and Volume Properties
  Accessible surface: 646.709  Positive charged surface: 463.617  Negative charged surface: 183.092  Volume: 319.25
  Hydrophobic surface: 454.31  Hydrophilic surface: 192.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02468725
NCID-ZINC05501167