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


COMGENEX-ZINC00253975

 MMsINC code: MMs01121145
Type: Neutral
Formula: C19H26N2O2S
SMILES:   S1CC(N(C(=O)C2CC2)C1CC(C)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C19H26N2O2S/c1-12(2)10-17-21(19(23)14-6-7-14)16(11-24-17)18(22)20-15-8-4-13(3)5-9-15/h4-5,8-9,12,14,16-17H,6-7,10-11H2,1-3H3,(H,20,22)/t16-,17+/m1/s1

Download   format file 
Drug Similarity  |  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)=83.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.495 g/mol  logS: -5.0172  SlogP: 3.65972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17688  Sterimol/B1: 2.96397  Sterimol/B2: 5.23258  Sterimol/B3: 5.84889
  Sterimol/B4: 7.647  Sterimol/L: 15.0748 
 
 Surface and Volume Properties
  Accessible surface: 618.297  Positive charged surface: 393.328  Negative charged surface: 224.969  Volume: 349.75
  Hydrophobic surface: 468.779  Hydrophilic surface: 149.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.