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


CHEMBRIDGE-ZINC02946875

 MMsINC code: MMs00743012
Type: Neutral
Formula: C19H22N2O2S
SMILES:   s1c2c(CCC2)c(C(=O)NCCC)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C19H22N2O2S/c1-3-11-20-18(23)16-14-9-6-10-15(14)24-19(16)21-17(22)13-8-5-4-7-12(13)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,20,23)(H,21,22)

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)=98.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -5.0425  SlogP: 3.93726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425612  Sterimol/B1: 2.09068  Sterimol/B2: 2.56817  Sterimol/B3: 4.23084
  Sterimol/B4: 11.3647  Sterimol/L: 14.7553 
 
 Surface and Volume Properties
  Accessible surface: 626.45  Positive charged surface: 408.285  Negative charged surface: 218.165  Volume: 330.125
  Hydrophobic surface: 544.076  Hydrophilic surface: 82.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.