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


ENAMINE-ZINC05696346

 MMsINC code: MMs01635069
Type: Tautomer
Formula: C18H26N2O3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)CN1CCCCC1)C
InChI:   InChI=1/C18H26N2O3S/c1-12-6-7-13-14(10-12)24-17(16(13)18(22)23-2)19-15(21)11-20-8-4-3-5-9-20/h12H,3-11H2,1-2H3,(H,19,21)/t12-/m1/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)=81.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.483 g/mol  logS: -4.18978  SlogP: 3.08384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366063  Sterimol/B1: 2.39061  Sterimol/B2: 3.04966  Sterimol/B3: 3.34852
  Sterimol/B4: 9.50772  Sterimol/L: 17.4478 
 
 Surface and Volume Properties
  Accessible surface: 629.281  Positive charged surface: 485.064  Negative charged surface: 144.217  Volume: 338
  Hydrophobic surface: 542.633  Hydrophilic surface: 86.648
 
 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:  
   
Parent related molecule:


MMs01635068
ENAMINE-ZINC05696346