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


COMGENEX-ZINC04462240

 MMsINC code: MMs01141064
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1CCN(C(=O)Nc2c(cccc2C)C)C1c1oc(cc1)C
InChI:   InChI=1/C17H20N2O2S/c1-11-5-4-6-12(2)15(11)18-17(20)19-9-10-22-16(19)14-8-7-13(3)21-14/h4-8,16H,9-10H2,1-3H3,(H,18,20)/t16-/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)=65.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.49745  SlogP: 4.57986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284541  Sterimol/B1: 2.25908  Sterimol/B2: 4.90767  Sterimol/B3: 6.45172
  Sterimol/B4: 6.65829  Sterimol/L: 12.6762 
 
 Surface and Volume Properties
  Accessible surface: 554.605  Positive charged surface: 347.857  Negative charged surface: 206.747  Volume: 304.375
  Hydrophobic surface: 494.894  Hydrophilic surface: 59.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.