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


COMGENEX-ZINC04423848

MMsINC code: MMs01138988

Type: Neutral
Formula: C19H24N2O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CNCCOC)c1ccccc1C
InChI:   InChI=1/C19H24N2O2S/c1-14-5-3-4-6-15(14)19-16-8-12-24-17(16)7-10-21(19)18(22)13-20-9-11-23-2/h3-6,8,12,19-20H,7,9-11,13H2,1-2H3/t19-/m0/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)=101.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -3.56696  SlogP: 2.86209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131764  Sterimol/B1: 2.7934  Sterimol/B2: 3.08549  Sterimol/B3: 5.08746
  Sterimol/B4: 8.58788  Sterimol/L: 15.7918 
 
 Surface and Volume Properties
  Accessible surface: 612.794  Positive charged surface: 420.9  Negative charged surface: 191.894  Volume: 340.875
  Hydrophobic surface: 568.293  Hydrophilic surface: 44.501
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.