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


NCID-ZINC05575299

 MMsINC code: MMs02477410
Type: Ionized
Formula: C14H24NO2S-
SMILES:   S1CC(NC1CCC(CCC=C(C)C)C)C(=O)[O-]
InChI:   InChI=1/C14H25NO2S/c1-10(2)5-4-6-11(3)7-8-13-15-12(9-18-13)14(16)17/h5,11-13,15H,4,6-9H2,1-3H3,(H,16,17)/p-1/t11-,12-,13+/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)=39.0342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.417 g/mol  logS: -4.56372  SlogP: 1.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582056  Sterimol/B1: 2.04473  Sterimol/B2: 3.2841  Sterimol/B3: 4.06933
  Sterimol/B4: 6.0053  Sterimol/L: 18.4395 
 
 Surface and Volume Properties
  Accessible surface: 551.482  Positive charged surface: 357.501  Negative charged surface: 193.98  Volume: 280.875
  Hydrophobic surface: 382.895  Hydrophilic surface: 168.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02477409
NCID-ZINC05575299